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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:24:11 UTC

Update Date

2021-09-26 23:17:19 UTC

HMDB ID

HMDB0259646

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Implitapide

Description

Implitapide belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole). Based on a literature review a small amount of articles have been published on Implitapide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Implitapide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Implitapide 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

  Mrv1652309122100242D          

 40 45  0  0  0  0            999 V2000
    2.6435   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    4.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    6.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706    6.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    5.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    4.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    6.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    6.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    6.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    7.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    7.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    8.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    8.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    8.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    7.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 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
  4 40  1  0  0  0  0
M  END

HMDB0259646
     RDKit          3D
Implitapide
 77 82  0  0  0  0  0  0  0  0999 V2000
    1.3070   -1.6482   -3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -1.3714   -2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   -2.3201   -1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -1.9776   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -3.0056   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -0.7500   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610   -0.1387    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4180   -0.5798    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    0.2899    1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    1.5525    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    1.9704    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    1.1267    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.3289   -0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    2.5060   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    2.4370    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    2.8441    2.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    2.7996    3.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    2.3157    2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    1.8890    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    1.3908    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    0.1234    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -0.3761   -0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -0.6519   -0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.8930   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -1.8130   -2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346   -1.5769   -1.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730   -3.0125   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -3.9250   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450   -5.0137    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167   -5.1985    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -4.2853    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -3.2269    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    2.5067    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    2.2365   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    3.6416   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241    3.8523   -1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    3.1346   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    1.9583    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218    0.1966   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -0.1544   -1.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.7596   -3.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2442   -3.9230   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4346   -2.6540   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -3.3669    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962   -1.5713    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -0.0545    2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935    2.2381    2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    2.9569    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    2.6311   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    3.4062    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    3.2270    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    3.1376    4.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2056   -0.5916   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6547   -3.8880   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4347   -4.4654    3.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -2.5303    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233    3.3646    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1612    1.5950   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3457    1.6331   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 19 38  2  0
 13 39  1  0
 39 40  2  0
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 39  6  1  0
 12  7  1  0
 38 15  1  0
 32 27  1  0
 37 33  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  8 48  1  0
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 14 52  1  0
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 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
M  END

  Mrv1652309122100242D          

 40 45  0  0  0  0            999 V2000
    2.6435   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9706    6.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8310    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    4.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    6.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    6.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    6.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    6.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    7.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    7.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    8.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    8.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    8.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    7.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 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
  4 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259646

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=C(C3=CC=CC=C3N2CC2=CC(=CC=C2)C(C2CCCC2)C(=O)NC(CO)C2=CC=CC=C2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)

> <INCHI_KEY>
AMNXBQPRODZJQR-UHFFFAOYSA-N

> <FORMULA>
C35H37N3O2

> <MOLECULAR_WEIGHT>
531.7

> <EXACT_MASS>
531.288577443

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.96757666527721

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-cyclopentyl-2-[3-({2,4-dimethyl-9H-pyrido[2,3-b]indol-9-yl}methyl)phenyl]-N-(2-hydroxy-1-phenylethyl)acetamide

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
6.682221442333334

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.985429338091144

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.205136504345884

> <JCHEM_PKA_STRONGEST_BASIC>
4.348624613929958

> <JCHEM_POLAR_SURFACE_AREA>
67.15

> <JCHEM_REFRACTIVITY>
160.13539999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclopentyl-2-[3-({2,4-dimethylpyrido[2,3-b]indol-9-yl}methyl)phenyl]-N-(2-hydroxy-1-phenylethyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259646
     RDKit          3D
Implitapide
 77 82  0  0  0  0  0  0  0  0999 V2000
    1.3070   -1.6482   -3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -1.3714   -2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   -2.3201   -1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -1.9776   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -3.0056   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -0.7500   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610   -0.1387    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4180   -0.5798    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    0.2899    1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    1.5525    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    1.9704    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    1.1267    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.3289   -0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    2.5060   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    2.4370    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    2.8441    2.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    2.7996    3.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    2.3157    2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    1.8890    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    1.3908    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    0.1234    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -0.3761   -0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -0.6519   -0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.8930   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -1.8130   -2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346   -1.5769   -1.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730   -3.0125   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -3.9250   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450   -5.0137    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167   -5.1985    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -4.2853    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -3.2269    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    2.5067    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    2.2365   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    3.6416   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241    3.8523   -1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    3.1346   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    1.9583    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218    0.1966   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -0.1544   -1.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.7596   -3.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -2.5377   -3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -1.8700   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313   -3.2762   -2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -3.9230   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4346   -2.6540   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -3.3669    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962   -1.5713    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -0.0545    2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935    2.2381    2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    2.9569    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    2.6311   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    3.4062    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    3.2270    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    3.1376    4.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    2.2838    3.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    1.1899    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -0.3439    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -2.0798   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -2.6956   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -0.9740   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056   -0.5916   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6547   -3.8880   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -5.7319   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368   -6.0499    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -4.4654    3.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -2.5303    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233    3.3646    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133    1.9225    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    1.5950   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614    4.3554    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769    3.6570   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    4.9170   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211    3.3397   -2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    3.9169   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    2.4094   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    1.6331   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 20 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 19 38  2  0
 13 39  1  0
 39 40  2  0
 40  2  1  0
 39  6  1  0
 12  7  1  0
 38 15  1  0
 32 27  1  0
 37 33  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       4.935  -2.159   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.362   2.235   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.610   2.820   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.610   4.360   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.944   5.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.944   6.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.277   7.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.611   6.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.611   5.130   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.277   4.360   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.277   8.980   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.611   9.750   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.772  11.281   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.278  11.601   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.048  10.268   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.018   9.123   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.944   9.750   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.610   8.980   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       4.944  11.290   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.610  12.060   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.276  11.290   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.943  12.060   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.610  13.600   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.276  14.370   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.276  15.910   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.610  16.680   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.944  15.910   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.944  14.370   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.899   1.410   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   18   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
CONECT   28   22   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40    4                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

COMPND    HMDB0259646
HETATM    1  C1  UNL     1       1.307  -1.648  -3.149  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.426  -1.371  -2.201  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.390  -2.320  -1.947  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.409  -1.978  -1.044  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.438  -3.006  -0.784  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.406  -0.750  -0.466  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.261  -0.139   0.445  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.418  -0.580   1.072  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.048   0.290   1.936  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.582   1.552   2.193  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.435   1.970   1.563  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.775   1.127   0.690  1.00  0.00           C  
HETATM   13  N1  UNL     1       3.637   1.329  -0.042  1.00  0.00           N  
HETATM   14  C13 UNL     1       2.812   2.506  -0.070  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.704   2.437   0.899  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.835   2.844   2.201  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.785   2.800   3.125  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.419   2.316   2.660  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.614   1.889   1.355  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.971   1.391   0.977  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.918   0.123   0.248  1.00  0.00           C  
HETATM   22  O1  UNL     1      -0.798  -0.376  -0.151  1.00  0.00           O  
HETATM   23  N2  UNL     1      -3.054  -0.652  -0.077  1.00  0.00           N  
HETATM   24  C21 UNL     1      -2.947  -1.893  -0.809  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.690  -1.813  -2.134  1.00  0.00           C  
HETATM   26  O2  UNL     1      -5.035  -1.577  -1.962  1.00  0.00           O  
HETATM   27  C23 UNL     1      -3.473  -3.013  -0.029  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.318  -3.925  -0.609  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.845  -5.014   0.093  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.517  -5.198   1.425  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.667  -4.285   2.018  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.164  -3.227   1.306  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.706   2.507   0.340  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.106   2.237  -0.130  1.00  0.00           C  
HETATM   35  C31 UNL     1      -4.422   3.642  -0.699  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.224   3.852  -1.593  1.00  0.00           C  
HETATM   37  C33 UNL     1      -2.076   3.135  -0.865  1.00  0.00           C  
HETATM   38  C34 UNL     1       0.445   1.958   0.509  1.00  0.00           C  
HETATM   39  C35 UNL     1       3.422   0.197  -0.735  1.00  0.00           C  
HETATM   40  N3  UNL     1       2.456  -0.154  -1.603  1.00  0.00           N  
HETATM   41  H1  UNL     1       1.158  -0.760  -3.807  1.00  0.00           H  
HETATM   42  H2  UNL     1       1.546  -2.538  -3.758  1.00  0.00           H  
HETATM   43  H3  UNL     1       0.413  -1.870  -2.524  1.00  0.00           H  
HETATM   44  H4  UNL     1       3.331  -3.276  -2.442  1.00  0.00           H  
HETATM   45  H5  UNL     1       5.244  -3.923  -1.403  1.00  0.00           H  
HETATM   46  H6  UNL     1       6.435  -2.654  -1.163  1.00  0.00           H  
HETATM   47  H7  UNL     1       5.440  -3.367   0.252  1.00  0.00           H  
HETATM   48  H8  UNL     1       6.796  -1.571   0.879  1.00  0.00           H  
HETATM   49  H9  UNL     1       7.952  -0.054   2.423  1.00  0.00           H  
HETATM   50  H10 UNL     1       7.093   2.238   2.885  1.00  0.00           H  
HETATM   51  H11 UNL     1       5.008   2.957   1.709  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.444   2.631  -1.121  1.00  0.00           H  
HETATM   53  H13 UNL     1       3.472   3.406   0.105  1.00  0.00           H  
HETATM   54  H14 UNL     1       2.810   3.227   2.541  1.00  0.00           H  
HETATM   55  H15 UNL     1       0.961   3.138   4.130  1.00  0.00           H  
HETATM   56  H16 UNL     1      -1.235   2.284   3.394  1.00  0.00           H  
HETATM   57  H17 UNL     1      -2.503   1.190   1.953  1.00  0.00           H  
HETATM   58  H18 UNL     1      -3.999  -0.344   0.221  1.00  0.00           H  
HETATM   59  H19 UNL     1      -1.858  -2.080  -1.004  1.00  0.00           H  
HETATM   60  H20 UNL     1      -3.555  -2.696  -2.774  1.00  0.00           H  
HETATM   61  H21 UNL     1      -3.204  -0.974  -2.706  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.206  -0.592  -1.878  1.00  0.00           H  
HETATM   63  H23 UNL     1      -4.655  -3.888  -1.648  1.00  0.00           H  
HETATM   64  H24 UNL     1      -5.507  -5.732  -0.357  1.00  0.00           H  
HETATM   65  H25 UNL     1      -4.937  -6.050   1.959  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.435  -4.465   3.059  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.511  -2.530   1.783  1.00  0.00           H  
HETATM   68  H28 UNL     1      -2.823   3.365   1.081  1.00  0.00           H  
HETATM   69  H29 UNL     1      -4.813   1.923   0.627  1.00  0.00           H  
HETATM   70  H30 UNL     1      -4.161   1.595  -1.042  1.00  0.00           H  
HETATM   71  H31 UNL     1      -4.361   4.355   0.151  1.00  0.00           H  
HETATM   72  H32 UNL     1      -5.377   3.657  -1.225  1.00  0.00           H  
HETATM   73  H33 UNL     1      -2.992   4.917  -1.769  1.00  0.00           H  
HETATM   74  H34 UNL     1      -3.421   3.340  -2.581  1.00  0.00           H  
HETATM   75  H35 UNL     1      -1.333   3.917  -0.624  1.00  0.00           H  
HETATM   76  H36 UNL     1      -1.593   2.409  -1.556  1.00  0.00           H  
HETATM   77  H37 UNL     1       0.346   1.633  -0.500  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3   40
CONECT    3    4   44
CONECT    4    5    6    6
CONECT    5   45   46   47
CONECT    6    7   39
CONECT    7    8    8   12
CONECT    8    9   48
CONECT    9   10   10   49
CONECT   10   11   50
CONECT   11   12   12   51
CONECT   12   13
CONECT   13   14   39
CONECT   14   15   52   53
CONECT   15   16   16   38
CONECT   16   17   54
CONECT   17   18   18   55
CONECT   18   19   56
CONECT   19   20   38   38
CONECT   20   21   33   57
CONECT   21   22   22   23
CONECT   23   24   58
CONECT   24   25   27   59
CONECT   25   26   60   61
CONECT   26   62
CONECT   27   28   28   32
CONECT   28   29   63
CONECT   29   30   30   64
CONECT   30   31   65
CONECT   31   32   32   66
CONECT   32   67
CONECT   33   34   37   68
CONECT   34   35   69   70
CONECT   35   36   71   72
CONECT   36   37   73   74
CONECT   37   75   76
CONECT   38   77
CONECT   39   40   40
END

HMDB0259646
     RDKit          3D
Implitapide
 77 82  0  0  0  0  0  0  0  0999 V2000
    1.3070   -1.6482   -3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -1.3714   -2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   -2.3201   -1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -1.9776   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -3.0056   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -0.7500   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610   -0.1387    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4180   -0.5798    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    0.2899    1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    1.5525    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    1.9704    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    1.1267    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.3289   -0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    2.5060   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    2.4370    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    2.8441    2.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    2.7996    3.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    2.3157    2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    1.8890    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    1.3908    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    0.1234    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -0.3761   -0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -0.6519   -0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.8930   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -1.8130   -2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346   -1.5769   -1.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730   -3.0125   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -3.9250   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450   -5.0137    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167   -5.1985    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -4.2853    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -3.2269    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    2.5067    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    2.2365   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    3.6416   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241    3.8523   -1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    3.1346   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    1.9583    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218    0.1966   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -0.1544   -1.6032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.7596   -3.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -2.5377   -3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -1.8700   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313   -3.2762   -2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -3.9230   -1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4346   -2.6540   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -3.3669    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962   -1.5713    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -0.0545    2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935    2.2381    2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    2.9569    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    2.6311   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    3.4062    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    3.2270    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    3.1376    4.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    2.2838    3.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    1.1899    1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -0.3439    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -2.0798   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -2.6956   -2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -0.9740   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056   -0.5916   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6547   -3.8880   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -5.7319   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368   -6.0499    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -4.4654    3.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -2.5303    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233    3.3646    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133    1.9225    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    1.5950   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614    4.3554    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769    3.6570   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    4.9170   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211    3.3397   -2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    3.9169   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    2.4094   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    1.6331   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 20 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 19 38  2  0
 13 39  1  0
 39 40  2  0
 40  2  1  0
 39  6  1  0
 12  7  1  0
 38 15  1  0
 32 27  1  0
 37 33  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Cyclopentyl-2-[3-({2,4-dimethyl-9H-pyrido[2,3-b]indol-9-yl}methyl)phenyl]-N-(2-hydroxy-1-phenylethyl)ethanimidate	HMDB

Chemical Formula

C₃₅H₃₇N₃O₂

Average Molecular Weight

531.7

Monoisotopic Molecular Weight

531.288577443

IUPAC Name

2-cyclopentyl-2-[3-({2,4-dimethyl-9H-pyrido[2,3-b]indol-9-yl}methyl)phenyl]-N-(2-hydroxy-1-phenylethyl)acetamide

Traditional Name

2-cyclopentyl-2-[3-({2,4-dimethylpyrido[2,3-b]indol-9-yl}methyl)phenyl]-N-(2-hydroxy-1-phenylethyl)acetamide

CAS Registry Number

Not Available

SMILES

CC1=NC2=C(C3=CC=CC=C3N2CC2=CC(=CC=C2)C(C2CCCC2)C(=O)NC(CO)C2=CC=CC=C2)C(C)=C1

InChI Identifier

InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)

InChI Key

AMNXBQPRODZJQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Alpha carbolines

Alternative Parents

Substituents

Alpha-carboline
N-alkylindole
Phenylacetamide
Indole
Pyrrolopyridine
Methylpyridine
Monocyclic benzene moiety
Pyridine
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
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 (HMDB: HMDB0259646)

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	6.43	ALOGPS
logP	6.68	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.21	ChemAxon
pKa (Strongest Basic)	4.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.15 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	160.14 m³·mol⁻¹	ChemAxon
Polarizability	60.97 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]+	223.599	30932474
DeepCCS	[M-H]-	221.203	30932474
DeepCCS	[M-2H]-	254.087	30932474
DeepCCS	[M+Na]+	229.511	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Implitapide	CC1=NC2=C(C3=CC=CC=C3N2CC2=CC(=CC=C2)C(C2CCCC2)C(=O)NC(CO)C2=CC=CC=C2)C(C)=C1	5451.4	Standard polar	33892256
Implitapide	CC1=NC2=C(C3=CC=CC=C3N2CC2=CC(=CC=C2)C(C2CCCC2)C(=O)NC(CO)C2=CC=CC=C2)C(C)=C1	4118.4	Standard non polar	33892256
Implitapide	CC1=NC2=C(C3=CC=CC=C3N2CC2=CC(=CC=C2)C(C2CCCC2)C(=O)NC(CO)C2=CC=CC=C2)C(C)=C1	4475.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Implitapide,2TMS,isomer #1	CC1=CC(C)=C2C3=CC=CC=C3N(CC3=CC=CC(C(C(=O)N(C(CO[Si](C)(C)C)C4=CC=CC=C4)[Si](C)(C)C)C4CCCC4)=C3)C2=N1	4394.4	Semi standard non polar	33892256
Implitapide,2TMS,isomer #1	CC1=CC(C)=C2C3=CC=CC=C3N(CC3=CC=CC(C(C(=O)N(C(CO[Si](C)(C)C)C4=CC=CC=C4)[Si](C)(C)C)C4CCCC4)=C3)C2=N1	3939.1	Standard non polar	33892256
Implitapide,2TMS,isomer #1	CC1=CC(C)=C2C3=CC=CC=C3N(CC3=CC=CC(C(C(=O)N(C(CO[Si](C)(C)C)C4=CC=CC=C4)[Si](C)(C)C)C4CCCC4)=C3)C2=N1	5256.6	Standard polar	33892256
Implitapide,2TBDMS,isomer #1	CC1=CC(C)=C2C3=CC=CC=C3N(CC3=CC=CC(C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4CCCC4)=C3)C2=N1	4764.3	Semi standard non polar	33892256
Implitapide,2TBDMS,isomer #1	CC1=CC(C)=C2C3=CC=CC=C3N(CC3=CC=CC(C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4CCCC4)=C3)C2=N1	4302.1	Standard non polar	33892256
Implitapide,2TBDMS,isomer #1	CC1=CC(C)=C2C3=CC=CC=C3N(CC3=CC=CC(C(C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4CCCC4)=C3)C2=N1	5291.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Implitapide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Implitapide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Implitapide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Implitapide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

25021287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73945175

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 Implitapide (HMDB0259646)

MOL for HMDB0259646 (Implitapide)

3D MOL for HMDB0259646 (Implitapide)

3D SDF for HMDB0259646 (Implitapide)

3D-SDF for HMDB0259646 (Implitapide)

PDB for HMDB0259646 (Implitapide)

3D PDB for HMDB0259646 (Implitapide)

SMILES for HMDB0259646 (Implitapide)

INCHI for HMDB0259646 (Implitapide)

Structure for HMDB0259646 (Implitapide)

3D Structure for HMDB0259646 (Implitapide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra