Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:00:26 UTC

Update Date

2021-09-26 23:02:34 UTC

HMDB ID

HMDB0250860

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dapitant

Description

Dapitant belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Dapitant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dapitant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dapitant is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112110002D          

 42 47  0  0  0  0            999 V2000
   -1.4534    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -3.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -3.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -2.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    2.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    0.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END

HMDB0250860
     RDKit          3D
Dapitant
 81 86  0  0  0  0  0  0  0  0999 V2000
    4.6607   -2.6456    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -1.8413    0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -0.5216    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    0.0154    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085    1.3389    1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    2.1377    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.5686   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    0.2524   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -0.3210   -1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    0.7496   -2.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -1.2710   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -2.4106   -1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -0.9277   -0.3808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    0.3079    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    0.2930    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.8506   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.8302   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.2279    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -1.1481   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -0.7139   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990   -0.6553   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137   -1.0257   -2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -1.4586   -2.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540   -1.5261   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -2.5892    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -2.7589    2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -4.0157    3.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -5.1308    2.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -4.9746    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -3.7345    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -0.2288    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    1.1891    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    1.5246    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    2.3011    1.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    2.3656   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    2.1121   -1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    2.9982   -2.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    4.1495   -2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    4.4343   -1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    3.5671   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    3.9029    0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    5.0759    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055   -3.0121    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -3.5732    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007   -2.1713    2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915   -0.6075    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    1.7589    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    3.1886    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    2.2429   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -0.9315   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925    1.6383   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    0.2476   -3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    1.0727   -3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    1.2048   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.1134    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -0.1327    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -0.5395   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -2.1911    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -2.5993   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988   -0.4153    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2850   -0.3056   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -0.9863   -3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -1.7542   -3.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -1.8703   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -1.9513    3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -4.1232    4.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -6.1249    2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -5.8902    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -3.6876   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -0.3952    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -0.4552    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    1.9069    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    1.3119    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.1450    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    1.2378   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    2.7770   -3.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    4.8315   -3.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    5.3731   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    5.9885    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    5.0060    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    5.1968    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 18 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  8  3  1  0
 17 13  1  0
 24 19  1  0
 30 25  1  0
 40 35  1  0
 33 15  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 34 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
M  END

  Mrv1652309112110002D          

 42 47  0  0  0  0            999 V2000
   -1.4534    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -3.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -3.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -2.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    2.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    0.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250860

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1C(C)C(=O)N1CC2C(C1)C(CCC2(O)C1=CC=CC=C1OC)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H39NO4/c1-26(29-18-10-12-20-33(29)41-2)35(39)38-24-31-32(25-38)37(40,30-19-11-13-21-34(30)42-3)23-22-36(31,27-14-6-4-7-15-27)28-16-8-5-9-17-28/h4-21,26,31-32,40H,22-25H2,1-3H3

> <INCHI_KEY>
CCIWVEMVBWEMCY-UHFFFAOYSA-N

> <FORMULA>
C37H39NO4

> <MOLECULAR_WEIGHT>
561.722

> <EXACT_MASS>
561.28790874

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
62.54785103675647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-octahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
6.197956109333335

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624736870060843

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9941513912566114

> <JCHEM_POLAR_SURFACE_AREA>
59.0

> <JCHEM_REFRACTIVITY>
176.14709999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250860
     RDKit          3D
Dapitant
 81 86  0  0  0  0  0  0  0  0999 V2000
    4.6607   -2.6456    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -1.8413    0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -0.5216    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    0.0154    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085    1.3389    1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    2.1377    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.5686   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    0.2524   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -0.3210   -1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    0.7496   -2.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -1.2710   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -2.4106   -1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -0.9277   -0.3808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    0.3079    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    0.2930    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.8506   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.8302   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.2279    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -1.1481   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -0.7139   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990   -0.6553   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137   -1.0257   -2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -1.4586   -2.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540   -1.5261   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -2.5892    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -2.7589    2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -4.0157    3.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -5.1308    2.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -4.9746    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -3.7345    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -0.2288    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    1.1891    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    1.5246    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    2.3011    1.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    2.3656   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    2.1121   -1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    2.9982   -2.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    4.1495   -2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    4.4343   -1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    3.5671   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    3.9029    0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    5.0759    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055   -3.0121    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -3.5732    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007   -2.1713    2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915   -0.6075    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    1.7589    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    3.1886    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    2.2429   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -0.9315   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925    1.6383   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    0.2476   -3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    1.0727   -3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    1.2048   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.1134    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -0.1327    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -0.5395   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -2.1911    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -2.5993   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988   -0.4153    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2850   -0.3056   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -0.9863   -3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -1.7542   -3.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -1.8703   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -1.9513    3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -4.1232    4.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -6.1249    2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -5.8902    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -3.6876   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -0.3952    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -0.4552    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    1.9069    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    1.3119    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.1450    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    1.2378   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    2.7770   -3.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    4.8315   -3.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    5.3731   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    5.9885    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    5.0060    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    5.1968    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 18 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  8  3  1  0
 17 13  1  0
 24 19  1  0
 30 25  1  0
 40 35  1  0
 33 15  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 34 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.713   1.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.333  -1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.103   0.031   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.333   1.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.793   1.365   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.023   2.698   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.483   2.698   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.483  -2.637   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.173  -1.303   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.638  -3.913   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.119  -3.488   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.226  -4.558   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.854  -6.052   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.373  -6.477   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.266  -5.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.807  -4.203   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.624  -5.509   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.901  -6.868   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.361  -6.922   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.455  -5.616   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.268  -4.256   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.253   1.597   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.437   2.903   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.160   4.263   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.699   4.316   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.515   3.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.792   1.651   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.609   0.345   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.148   0.398   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.807   1.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   34   42                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   15   22   28                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   21   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   18   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   18                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0250860
HETATM    1  C1  UNL     1       4.661  -2.646   1.682  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.323  -1.841   0.570  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.718  -0.522   0.570  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.429   0.015   1.628  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.809   1.339   1.598  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.487   2.138   0.522  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.765   1.569  -0.538  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.385   0.252  -0.512  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.638  -0.321  -1.624  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.227   0.750  -2.611  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.587  -1.271  -1.291  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.575  -2.411  -1.810  1.00  0.00           O  
HETATM   13  N1  UNL     1       1.568  -0.928  -0.381  1.00  0.00           N  
HETATM   14  C11 UNL     1       1.378   0.308   0.366  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.039   0.293   0.769  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.665  -0.851  -0.030  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.434  -1.830  -0.007  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.011  -1.228   0.491  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.062  -1.148  -0.574  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.338  -0.714  -0.307  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.299  -0.655  -1.318  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.014  -1.026  -2.613  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.732  -1.459  -2.867  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.754  -1.526  -1.871  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.058  -2.589   1.140  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.319  -2.759   2.483  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.370  -4.016   3.098  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.153  -5.131   2.345  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.892  -4.975   1.004  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.844  -3.735   0.409  1.00  0.00           C  
HETATM   31  C28 UNL     1      -2.335  -0.229   1.577  1.00  0.00           C  
HETATM   32  C29 UNL     1      -2.271   1.189   1.094  1.00  0.00           C  
HETATM   33  C30 UNL     1      -0.841   1.525   0.718  1.00  0.00           C  
HETATM   34  O3  UNL     1      -0.350   2.301   1.830  1.00  0.00           O  
HETATM   35  C31 UNL     1      -0.778   2.366  -0.466  1.00  0.00           C  
HETATM   36  C32 UNL     1      -0.118   2.112  -1.624  1.00  0.00           C  
HETATM   37  C33 UNL     1      -0.153   2.998  -2.720  1.00  0.00           C  
HETATM   38  C34 UNL     1      -0.860   4.150  -2.642  1.00  0.00           C  
HETATM   39  C35 UNL     1      -1.537   4.434  -1.486  1.00  0.00           C  
HETATM   40  C36 UNL     1      -1.499   3.567  -0.425  1.00  0.00           C  
HETATM   41  O4  UNL     1      -2.202   3.903   0.721  1.00  0.00           O  
HETATM   42  C37 UNL     1      -2.952   5.076   0.862  1.00  0.00           C  
HETATM   43  H1  UNL     1       5.706  -3.012   1.633  1.00  0.00           H  
HETATM   44  H2  UNL     1       4.022  -3.573   1.584  1.00  0.00           H  
HETATM   45  H3  UNL     1       4.401  -2.171   2.651  1.00  0.00           H  
HETATM   46  H4  UNL     1       5.692  -0.608   2.489  1.00  0.00           H  
HETATM   47  H5  UNL     1       6.361   1.759   2.416  1.00  0.00           H  
HETATM   48  H6  UNL     1       5.770   3.189   0.463  1.00  0.00           H  
HETATM   49  H7  UNL     1       4.544   2.243  -1.355  1.00  0.00           H  
HETATM   50  H8  UNL     1       4.421  -0.931  -2.208  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.793   1.638  -2.162  1.00  0.00           H  
HETATM   52  H10 UNL     1       2.562   0.248  -3.347  1.00  0.00           H  
HETATM   53  H11 UNL     1       4.139   1.073  -3.150  1.00  0.00           H  
HETATM   54  H12 UNL     1       1.782   1.205  -0.073  1.00  0.00           H  
HETATM   55  H13 UNL     1       2.013   0.113   1.318  1.00  0.00           H  
HETATM   56  H14 UNL     1      -0.026  -0.133   1.833  1.00  0.00           H  
HETATM   57  H15 UNL     1      -0.812  -0.539  -1.090  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.719  -2.191   1.003  1.00  0.00           H  
HETATM   59  H17 UNL     1       0.431  -2.599  -0.772  1.00  0.00           H  
HETATM   60  H18 UNL     1      -4.599  -0.415   0.698  1.00  0.00           H  
HETATM   61  H19 UNL     1      -6.285  -0.306  -1.047  1.00  0.00           H  
HETATM   62  H20 UNL     1      -5.746  -0.986  -3.407  1.00  0.00           H  
HETATM   63  H21 UNL     1      -3.473  -1.754  -3.858  1.00  0.00           H  
HETATM   64  H22 UNL     1      -1.762  -1.870  -2.094  1.00  0.00           H  
HETATM   65  H23 UNL     1      -2.507  -1.951   3.145  1.00  0.00           H  
HETATM   66  H24 UNL     1      -2.577  -4.123   4.155  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.186  -6.125   2.798  1.00  0.00           H  
HETATM   68  H26 UNL     1      -1.718  -5.890   0.407  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.643  -3.688  -0.648  1.00  0.00           H  
HETATM   70  H28 UNL     1      -1.626  -0.395   2.418  1.00  0.00           H  
HETATM   71  H29 UNL     1      -3.323  -0.455   2.065  1.00  0.00           H  
HETATM   72  H30 UNL     1      -2.659   1.907   1.849  1.00  0.00           H  
HETATM   73  H31 UNL     1      -2.845   1.312   0.122  1.00  0.00           H  
HETATM   74  H32 UNL     1       0.613   2.145   1.945  1.00  0.00           H  
HETATM   75  H33 UNL     1       0.453   1.238  -1.810  1.00  0.00           H  
HETATM   76  H34 UNL     1       0.378   2.777  -3.626  1.00  0.00           H  
HETATM   77  H35 UNL     1      -0.889   4.832  -3.483  1.00  0.00           H  
HETATM   78  H36 UNL     1      -2.099   5.373  -1.460  1.00  0.00           H  
HETATM   79  H37 UNL     1      -2.323   5.988   0.939  1.00  0.00           H  
HETATM   80  H38 UNL     1      -3.514   5.006   1.823  1.00  0.00           H  
HETATM   81  H39 UNL     1      -3.728   5.197   0.070  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   46
CONECT    5    6    6   47
CONECT    6    7   48
CONECT    7    8    8   49
CONECT    8    9
CONECT    9   10   11   50
CONECT   10   51   52   53
CONECT   11   12   12   13
CONECT   13   14   17
CONECT   14   15   54   55
CONECT   15   16   33   56
CONECT   16   17   18   57
CONECT   17   58   59
CONECT   18   19   25   31
CONECT   19   20   20   24
CONECT   20   21   60
CONECT   21   22   22   61
CONECT   22   23   62
CONECT   23   24   24   63
CONECT   24   64
CONECT   25   26   26   30
CONECT   26   27   65
CONECT   27   28   28   66
CONECT   28   29   67
CONECT   29   30   30   68
CONECT   30   69
CONECT   31   32   70   71
CONECT   32   33   72   73
CONECT   33   34   35
CONECT   34   74
CONECT   35   36   36   40
CONECT   36   37   75
CONECT   37   38   38   76
CONECT   38   39   77
CONECT   39   40   40   78
CONECT   40   41
CONECT   41   42
CONECT   42   79   80   81
END

HMDB0250860
     RDKit          3D
Dapitant
 81 86  0  0  0  0  0  0  0  0999 V2000
    4.6607   -2.6456    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -1.8413    0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -0.5216    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    0.0154    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085    1.3389    1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    2.1377    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.5686   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    0.2524   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -0.3210   -1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    0.7496   -2.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -1.2710   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -2.4106   -1.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -0.9277   -0.3808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    0.3079    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    0.2930    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.8506   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.8302   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.2279    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -1.1481   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -0.7139   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990   -0.6553   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137   -1.0257   -2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -1.4586   -2.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540   -1.5261   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -2.5892    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -2.7589    2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -4.0157    3.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -5.1308    2.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -4.9746    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -3.7345    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -0.2288    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    1.1891    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    1.5246    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    2.3011    1.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    2.3656   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    2.1121   -1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    2.9982   -2.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    4.1495   -2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    4.4343   -1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    3.5671   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    3.9029    0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    5.0759    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055   -3.0121    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -3.5732    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007   -2.1713    2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915   -0.6075    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    1.7589    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    3.1886    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    2.2429   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -0.9315   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925    1.6383   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    0.2476   -3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    1.0727   -3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    1.2048   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.1134    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -0.1327    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -0.5395   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -2.1911    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -2.5993   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988   -0.4153    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2850   -0.3056   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -0.9863   -3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -1.7542   -3.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -1.8703   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -1.9513    3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -4.1232    4.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -6.1249    2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -5.8902    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -3.6876   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -0.3952    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -0.4552    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    1.9069    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    1.3119    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134    2.1450    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    1.2378   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    2.7770   -3.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    4.8315   -3.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    5.3731   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    5.9885    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    5.0060    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    5.1968    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 18 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
  8  3  1  0
 17 13  1  0
 24 19  1  0
 30 25  1  0
 40 35  1  0
 33 15  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 34 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  0
 42 79  1  0
 42 80  1  0
 42 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dapitant	MeSH

Chemical Formula

C₃₇H₃₉NO₄

Average Molecular Weight

561.722

Monoisotopic Molecular Weight

561.28790874

IUPAC Name

1-[4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-octahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one

Traditional Name

1-[4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1C(C)C(=O)N1CC2C(C1)C(CCC2(O)C1=CC=CC=C1OC)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H39NO4/c1-26(29-18-10-12-20-33(29)41-2)35(39)38-24-31-32(25-38)37(40,30-19-11-13-21-34(30)42-3)23-22-36(31,27-14-6-4-7-15-27)28-16-8-5-9-17-28/h4-21,26,31-32,40H,22-25H2,1-3H3

InChI Key

CCIWVEMVBWEMCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylacetamide
Isoindole or derivatives
Isoindole
Isoindoline
Phenoxy compound
Methoxybenzene
Phenol ether
N-acylpyrrolidine
Anisole
Alkyl aryl ether
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrrolidine
Cyclic alcohol
Carboxamide group
Azacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.27	ALOGPS
logP	6.2	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-0.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	176.15 m³·mol⁻¹	ChemAxon
Polarizability	62.55 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.779	30932474
DeepCCS	[M-H]-	225.387	30932474
DeepCCS	[M-2H]-	258.627	30932474
DeepCCS	[M+Na]+	233.692	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dapitant	COC1=CC=CC=C1C(C)C(=O)N1CC2C(C1)C(CCC2(O)C1=CC=CC=C1OC)(C1=CC=CC=C1)C1=CC=CC=C1	5567.2	Standard polar	33892256
Dapitant	COC1=CC=CC=C1C(C)C(=O)N1CC2C(C1)C(CCC2(O)C1=CC=CC=C1OC)(C1=CC=CC=C1)C1=CC=CC=C1	4043.6	Standard non polar	33892256
Dapitant	COC1=CC=CC=C1C(C)C(=O)N1CC2C(C1)C(CCC2(O)C1=CC=CC=C1OC)(C1=CC=CC=C1)C1=CC=CC=C1	4361.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dapitant GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dapitant GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dapitant 10V, Negative-QTOF	splash10-03di-0000190000-a803e8ab2b9f5a3b63ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dapitant 20V, Negative-QTOF	splash10-08fr-0101490000-d358d91462356b9fe1c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dapitant 40V, Negative-QTOF	splash10-0a4i-0101490000-9f238ae17be4c62daa42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dapitant 10V, Positive-QTOF	splash10-03di-0301490000-cbf038fe88a54351c565	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dapitant 20V, Positive-QTOF	splash10-0ik9-0202970000-3aa2de07aacec9cc74c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dapitant 40V, Positive-QTOF	splash10-002k-3809720000-7b4830e69de74c9f0172	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13645242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21264541

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dapitant (HMDB0250860)

MOL for HMDB0250860 (Dapitant)

3D MOL for HMDB0250860 (Dapitant)

3D SDF for HMDB0250860 (Dapitant)

3D-SDF for HMDB0250860 (Dapitant)

PDB for HMDB0250860 (Dapitant)

3D PDB for HMDB0250860 (Dapitant)

SMILES for HMDB0250860 (Dapitant)

INCHI for HMDB0250860 (Dapitant)

Structure for HMDB0250860 (Dapitant)

3D Structure for HMDB0250860 (Dapitant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra