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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:47:24 UTC

Update Date

2021-09-26 23:03:26 UTC

HMDB ID

HMDB0251431

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dioncophylline C

Description

5-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond. Based on a literature review very few articles have been published on 5-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dioncophylline c is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dioncophylline C 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

  Mrv1533004251506512D          

 27 30  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 13 20  2  0  0  0  0
  7 21  2  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
 25 27  1  0  0  0  0
  3 27  2  0  0  0  0
 21 27  1  0  0  0  0
M  END

HMDB0251431
     RDKit          3D
Dioncophylline C
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.4695   -1.4558    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   -1.1624    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -0.5482    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798   -0.2110    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.4034    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    0.7768    2.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    0.6807    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.3301    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    2.6952    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    3.2741    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    2.4757    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    3.0745    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.1193    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    0.5644    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -0.9035    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.5000   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.0004   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940   -1.1142    0.8503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    0.2842    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633    0.4335   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.3328   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    0.6134   -2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    0.2796   -3.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -0.3468   -3.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -0.6331   -2.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -1.2432   -2.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -0.2809   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387   -0.5352    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -1.9650    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095   -2.1268    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -0.4210    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    0.4016    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    1.9008    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.3991    3.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    3.2964    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741    4.3537    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690    2.5234    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -1.2986    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -1.2620   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -1.1421   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -3.5415   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -3.2179   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -3.3308    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -1.3758    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    0.6317    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.4945   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424    0.5947   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    1.2608   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    1.0911   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    0.4733   -4.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -0.6091   -4.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -1.5446   -3.1036 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27  3  1  0
 14  8  1  0
 27 21  1  0
 19 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
M  END

  Mrv1533004251506512D          

 27 30  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 13 20  2  0  0  0  0
  7 21  2  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
 25 27  1  0  0  0  0
  3 27  2  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251431

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(O)=CC=CC2=C(C(C)=C1)C1=CC=C(O)C2=C1CC(C)NC2C

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO3/c1-12-10-20(27-4)23-16(6-5-7-18(23)25)21(12)15-8-9-19(26)22-14(3)24-13(2)11-17(15)22/h5-10,13-14,24-26H,11H2,1-4H3

> <INCHI_KEY>
NALOMJPIDNQZKW-UHFFFAOYSA-N

> <FORMULA>
C23H25NO3

> <MOLECULAR_WEIGHT>
363.457

> <EXACT_MASS>
363.183443669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.6512685350742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.550435580267384

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.246176818191719

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.157907511907613

> <JCHEM_PKA_STRONGEST_BASIC>
10.178210149226869

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
108.50580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251431
     RDKit          3D
Dioncophylline C
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.4695   -1.4558    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   -1.1624    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -0.5482    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798   -0.2110    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.4034    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    0.7768    2.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    0.6807    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.3301    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    2.6952    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    3.2741    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    2.4757    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    3.0745    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.1193    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    0.5644    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -0.9035    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.5000   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.0004   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940   -1.1142    0.8503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    0.2842    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633    0.4335   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.3328   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    0.6134   -2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    0.2796   -3.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -0.3468   -3.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -0.6331   -2.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -1.2432   -2.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -0.2809   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387   -0.5352    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -1.9650    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095   -2.1268    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -0.4210    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    0.4016    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    1.9008    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.3991    3.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    3.2964    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741    4.3537    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690    2.5234    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -1.2986    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -1.2620   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -1.1421   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -3.5415   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -3.2179   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -3.3308    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -1.3758    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    0.6317    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.4945   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424    0.5947   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    1.2608   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    1.0911   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    0.4733   -4.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -0.6091   -4.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -1.5446   -3.1036 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27  3  1  0
 14  8  1  0
 27 21  1  0
 19 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      10.669   6.160   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   21                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19    8   13                                                  
CONECT   21    7   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    3   21                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0251431
HETATM    1  C1  UNL     1       5.470  -1.456   1.196  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.735  -1.162   0.035  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.506  -0.548   0.103  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.980  -0.211   1.331  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.754   0.403   1.424  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.165   0.777   2.738  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.052   0.681   0.262  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.245   1.330   0.354  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.370   2.695   0.335  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.645   3.274   0.427  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.765   2.476   0.535  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.032   3.075   0.627  1.00  0.00           O  
HETATM   13  C11 UNL     1      -2.647   1.119   0.554  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.373   0.564   0.462  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.218  -0.903   0.485  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.521  -1.500  -0.009  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.339  -3.000  -0.086  1.00  0.00           C  
HETATM   18  N1  UNL     1      -3.594  -1.114   0.850  1.00  0.00           N  
HETATM   19  C16 UNL     1      -3.883   0.284   0.668  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.663   0.434  -0.605  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.599   0.333  -0.972  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.894   0.613  -2.104  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.413   0.280  -3.336  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.661  -0.347  -3.442  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.379  -0.633  -2.302  1.00  0.00           C  
HETATM   26  O3  UNL     1       4.609  -1.243  -2.294  1.00  0.00           O  
HETATM   27  C23 UNL     1       2.823  -0.281  -1.066  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.839  -0.535   1.668  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.813  -1.965   1.931  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.310  -2.127   0.881  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.517  -0.421   2.255  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.135   0.402   2.861  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.195   1.901   2.788  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.824   0.399   3.530  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.520   3.296   0.250  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.674   4.354   0.407  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.869   2.523   0.712  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.049  -1.299   1.516  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.430  -1.262  -0.207  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.653  -1.142  -1.038  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.290  -3.542  -0.070  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.774  -3.218  -1.015  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.656  -3.331   0.749  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.378  -1.376   1.832  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.524   0.632   1.506  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.557  -0.494  -1.243  1.00  0.00           H  
HETATM   47  H20 UNL     1      -5.742   0.595  -0.383  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.333   1.261  -1.250  1.00  0.00           H  
HETATM   49  H22 UNL     1      -0.063   1.091  -2.064  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.907   0.473  -4.274  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.070  -0.609  -4.408  1.00  0.00           H  
HETATM   52  H25 UNL     1       5.115  -1.545  -3.104  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    7    7
CONECT    6   32   33   34
CONECT    7    8   21
CONECT    8    9    9   14
CONECT    9   10   35
CONECT   10   11   11   36
CONECT   11   12   13
CONECT   12   37
CONECT   13   14   14   19
CONECT   14   15
CONECT   15   16   38   39
CONECT   16   17   18   40
CONECT   17   41   42   43
CONECT   18   19   44
CONECT   19   20   45
CONECT   20   46   47   48
CONECT   21   22   22   27
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   25   51
CONECT   25   26   27   27
CONECT   26   52
END

HMDB0251431
     RDKit          3D
Dioncophylline C
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.4695   -1.4558    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   -1.1624    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -0.5482    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798   -0.2110    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.4034    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    0.7768    2.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    0.6807    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.3301    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    2.6952    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    3.2741    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    2.4757    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    3.0745    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    1.1193    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    0.5644    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -0.9035    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.5000   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.0004   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940   -1.1142    0.8503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    0.2842    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633    0.4335   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.3328   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    0.6134   -2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    0.2796   -3.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -0.3468   -3.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -0.6331   -2.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -1.2432   -2.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -0.2809   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387   -0.5352    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -1.9650    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095   -2.1268    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -0.4210    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    0.4016    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    1.9008    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.3991    3.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    3.2964    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741    4.3537    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690    2.5234    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -1.2986    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -1.2620   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -1.1421   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -3.5415   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -3.2179   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -3.3308    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -1.3758    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    0.6317    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.4945   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424    0.5947   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    1.2608   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    1.0911   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    0.4733   -4.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -0.6091   -4.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -1.5446   -3.1036 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27  3  1  0
 14  8  1  0
 27 21  1  0
 19 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅NO₃

Average Molecular Weight

363.457

Monoisotopic Molecular Weight

363.183443669

IUPAC Name

5-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

Traditional Name

5-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

CAS Registry Number

Not Available

SMILES

COC1=C2C(O)=CC=CC2=C(C(C)=C1)C1=CC=C(O)C2=C1CC(C)NC2C

InChI Identifier

InChI=1S/C23H25NO3/c1-12-10-20(27-4)23-16(6-5-7-18(23)25)21(12)15-8-9-19(26)22-14(3)24-13(2)11-17(15)22/h5-10,13-14,24-26H,11H2,1-4H3

InChI Key

NALOMJPIDNQZKW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Naphthylisoquinolines

Direct Parent

Naphthylisoquinolines

Alternative Parents

Substituents

Naphthylisoquinoline
1-naphthol
Naphthalene
Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Ether
Secondary amine
Azacycle
Secondary aliphatic amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
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	4.04	ALOGPS
logP	3.55	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.16	ChemAxon
pKa (Strongest Basic)	10.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	61.72 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	108.51 m³·mol⁻¹	ChemAxon
Polarizability	40.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	181.032	30932474
DeepCCS	[M-H]-	178.674	30932474
DeepCCS	[M-2H]-	213.081	30932474
DeepCCS	[M+Na]+	188.082	30932474
AllCCS	[M+H]+	191.4	32859911
AllCCS	[M+H-H2O]+	188.7	32859911
AllCCS	[M+NH4]+	193.9	32859911
AllCCS	[M+Na]+	194.6	32859911
AllCCS	[M-H]-	190.4	32859911
AllCCS	[M+Na-2H]-	189.9	32859911
AllCCS	[M+HCOO]-	189.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dioncophylline C	COC1=C2C(O)=CC=CC2=C(C(C)=C1)C1=CC=C(O)C2=C1CC(C)NC2C	3938.4	Standard polar	33892256
Dioncophylline C	COC1=C2C(O)=CC=CC2=C(C(C)=C1)C1=CC=C(O)C2=C1CC(C)NC2C	3026.2	Standard non polar	33892256
Dioncophylline C	COC1=C2C(O)=CC=CC2=C(C(C)=C1)C1=CC=C(O)C2=C1CC(C)NC2C	3277.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dioncophylline C,3TMS,isomer #1	COC1=CC(C)=C(C2=CC=C(O[Si](C)(C)C)C3=C2CC(C)N([Si](C)(C)C)C3C)C2=CC=CC(O[Si](C)(C)C)=C12	3181.4	Semi standard non polar	33892256
Dioncophylline C,3TMS,isomer #1	COC1=CC(C)=C(C2=CC=C(O[Si](C)(C)C)C3=C2CC(C)N([Si](C)(C)C)C3C)C2=CC=CC(O[Si](C)(C)C)=C12	3195.3	Standard non polar	33892256
Dioncophylline C,3TMS,isomer #1	COC1=CC(C)=C(C2=CC=C(O[Si](C)(C)C)C3=C2CC(C)N([Si](C)(C)C)C3C)C2=CC=CC(O[Si](C)(C)C)=C12	3467.0	Standard polar	33892256
Dioncophylline C,3TBDMS,isomer #1	COC1=CC(C)=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2CC(C)N([Si](C)(C)C(C)(C)C)C3C)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C12	3740.4	Semi standard non polar	33892256
Dioncophylline C,3TBDMS,isomer #1	COC1=CC(C)=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2CC(C)N([Si](C)(C)C(C)(C)C)C3C)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C12	3783.3	Standard non polar	33892256
Dioncophylline C,3TBDMS,isomer #1	COC1=CC(C)=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C3=C2CC(C)N([Si](C)(C)C(C)(C)C)C3C)C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C12	3703.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0009000000-927e25a53baf80521da9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline C GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline C GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline C GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline C GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline C GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline C GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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 - Dioncophylline C 10V, Positive-QTOF	splash10-03di-0009000000-34e34b60f8af2a5d4a7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioncophylline C 20V, Positive-QTOF	splash10-03di-0009000000-4f3c45dfdff755725e0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioncophylline C 40V, Positive-QTOF	splash10-0a4r-0639000000-a4679a0b74c4c0ed91e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioncophylline C 10V, Negative-QTOF	splash10-03di-0009000000-0b259b87807c306855fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioncophylline C 20V, Negative-QTOF	splash10-001i-0009000000-f45709970ca79077e8e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioncophylline C 40V, Negative-QTOF	splash10-014l-0119000000-370a9303516b70b6c684	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

3177394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3956689

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 Dioncophylline C (HMDB0251431)

MOL for HMDB0251431 (Dioncophylline C)

3D MOL for HMDB0251431 (Dioncophylline C)

3D SDF for HMDB0251431 (Dioncophylline C)

3D-SDF for HMDB0251431 (Dioncophylline C)

PDB for HMDB0251431 (Dioncophylline C)

3D PDB for HMDB0251431 (Dioncophylline C)

SMILES for HMDB0251431 (Dioncophylline C)

INCHI for HMDB0251431 (Dioncophylline C)

Structure for HMDB0251431 (Dioncophylline C)

3D Structure for HMDB0251431 (Dioncophylline C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra