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 08:47:21 UTC

Update Date

2021-09-26 23:03:26 UTC

HMDB ID

HMDB0251430

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dioncophylline A

Description

Dioncophylline A 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. Dioncophylline A is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Dioncophylline a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dioncophylline A 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


  Mrv1533004241512132D          

 28 31  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    3.5724   -0.4125    0.0000 C   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
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 15  2  0  0  0  0
  7 15  1  0  0  0  0
  8 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  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0251430
     RDKit          3D
Dioncophylline A
 55 58  0  0  0  0  0  0  0  0999 V2000
   -6.2932   -1.7434   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144   -0.8845   -0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.9853   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -1.9099   -1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -2.0011   -2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -1.1704   -1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -0.2401   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    0.6131    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    0.5251   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    1.3074   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    1.2879   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    0.4839   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -0.2927    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -0.2823    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -1.0478    1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -1.1682    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -2.6096    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -1.0391    0.8429 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283    0.1341    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637    1.3441    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    0.4777   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.5512    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    2.4275    1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    1.6554    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.8041    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    0.8563    0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310    1.7776    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663   -0.1345   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175   -1.6873   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562   -2.8078   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544   -1.4701   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -2.5958   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -2.7483   -2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -1.2225   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    1.9528   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    1.8959   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.6565    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -0.9906    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -2.6527    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -3.1912    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -3.0694    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -1.9139    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -0.0443   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407    1.2894    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096    1.3815    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    2.2390    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880   -0.2706   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    1.4836   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    2.7845    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    3.2707    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    1.8282    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    2.3861    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6857    2.0034    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    2.7665    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    1.3030    2.6236 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  3  1  0
 28  7  1  0
 14  9  1  0
 21 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
 10 35  1  0
 11 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END


  Mrv1533004241512132D          

 28 31  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    3.5724   -0.4125    0.0000 C   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
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 15  2  0  0  0  0
  7 15  1  0  0  0  0
  8 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  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251430

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C)=C(C2=CC=C3CC(C)NC(C)C3=C2O)C2=CC=CC(OC)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3

> <INCHI_KEY>
MXIZZLBQRBAZEX-UHFFFAOYSA-N

> <FORMULA>
C24H27NO3

> <MOLECULAR_WEIGHT>
377.484

> <EXACT_MASS>
377.199093733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.233996524743226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.8179229763249727

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.846939915203852

> <JCHEM_PKA_STRONGEST_BASIC>
10.300653437634695

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
112.9881

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251430
     RDKit          3D
Dioncophylline A
 55 58  0  0  0  0  0  0  0  0999 V2000
   -6.2932   -1.7434   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144   -0.8845   -0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.9853   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -1.9099   -1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -2.0011   -2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -1.1704   -1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -0.2401   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    0.6131    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    0.5251   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    1.3074   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    1.2879   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    0.4839   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -0.2927    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -0.2823    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -1.0478    1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -1.1682    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -2.6096    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -1.0391    0.8429 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283    0.1341    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637    1.3441    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    0.4777   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.5512    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    2.4275    1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    1.6554    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.8041    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    0.8563    0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310    1.7776    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663   -0.1345   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175   -1.6873   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562   -2.8078   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544   -1.4701   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -2.5958   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -2.7483   -2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -1.2225   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    1.9528   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    1.8959   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.6565    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -0.9906    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -2.6527    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -3.1912    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -3.0694    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -1.9139    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -0.0443   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407    1.2894    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096    1.3815    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    2.2390    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880   -0.2706   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    1.4836   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    2.7845    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    3.2707    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    1.8282    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    2.3861    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6857    2.0034    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    2.7665    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    1.3030    2.6236 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  3  1  0
 28  7  1  0
 14  9  1  0
 21 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
 10 35  1  0
 11 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12    3    7                                                  
CONECT   16    8   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26   16   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0251430
HETATM    1  C1  UNL     1      -6.293  -1.743  -1.444  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.414  -0.885  -0.774  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.052  -0.985  -1.010  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.550  -1.910  -1.888  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.173  -2.001  -2.117  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.279  -1.170  -1.473  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.789  -0.240  -0.590  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.939   0.613   0.079  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.507   0.525  -0.155  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.017   1.307  -1.174  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.352   1.288  -1.460  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.182   0.484  -0.727  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.694  -0.293   0.279  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.318  -0.282   0.586  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.796  -1.048   1.588  1.00  0.00           O  
HETATM   16  C14 UNL     1       3.561  -1.168   1.070  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.200  -2.610   0.721  1.00  0.00           C  
HETATM   18  N1  UNL     1       4.956  -1.039   0.843  1.00  0.00           N  
HETATM   19  C16 UNL     1       5.428   0.134   0.206  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.464   1.344   1.122  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.626   0.478  -1.038  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.405   1.551   0.964  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.416   2.427   1.638  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.782   1.655   1.205  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.649   0.804   0.540  1.00  0.00           C  
HETATM   26  O3  UNL     1      -5.017   0.856   0.734  1.00  0.00           O  
HETATM   27  C23 UNL     1      -5.631   1.778   1.621  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.166  -0.135  -0.348  1.00  0.00           C  
HETATM   29  H1  UNL     1      -6.017  -1.687  -2.538  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.156  -2.808  -1.170  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.354  -1.470  -1.316  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.195  -2.596  -2.429  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.828  -2.748  -2.820  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.209  -1.222  -1.635  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.345   1.953  -1.761  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.764   1.896  -2.255  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.363  -1.657   2.162  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.393  -0.991   2.172  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.250  -2.653   0.174  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.125  -3.191   1.638  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.975  -3.069   0.053  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.458  -1.914   0.623  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.466  -0.044  -0.138  1.00  0.00           H  
HETATM   44  H16 UNL     1       6.441   1.289   1.680  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.610   1.382   1.814  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.505   2.239   0.456  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.788  -0.271  -1.839  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.894   1.484  -1.419  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.376   2.785   0.952  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.963   3.271   2.099  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.007   1.828   2.494  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.138   2.386   1.895  1.00  0.00           H  
HETATM   53  H25 UNL     1      -6.686   2.003   1.288  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.123   2.766   1.624  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.633   1.303   2.624  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   34
CONECT    7    8    8   28
CONECT    8    9   22
CONECT    9   10   10   14
CONECT   10   11   35
CONECT   11   12   12   36
CONECT   12   13   21
CONECT   13   14   14   16
CONECT   14   15
CONECT   15   37
CONECT   16   17   18   38
CONECT   17   39   40   41
CONECT   18   19   42
CONECT   19   20   21   43
CONECT   20   44   45   46
CONECT   21   47   48
CONECT   22   23   24   24
CONECT   23   49   50   51
CONECT   24   25   52
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   53   54   55
END

HMDB0251430
     RDKit          3D
Dioncophylline A
 55 58  0  0  0  0  0  0  0  0999 V2000
   -6.2932   -1.7434   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144   -0.8845   -0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.9853   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -1.9099   -1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -2.0011   -2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -1.1704   -1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -0.2401   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    0.6131    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    0.5251   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    1.3074   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    1.2879   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    0.4839   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -0.2927    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -0.2823    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -1.0478    1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -1.1682    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -2.6096    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -1.0391    0.8429 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283    0.1341    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637    1.3441    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    0.4777   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.5512    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    2.4275    1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    1.6554    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.8041    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    0.8563    0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6310    1.7776    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663   -0.1345   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175   -1.6873   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562   -2.8078   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3544   -1.4701   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -2.5958   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -2.7483   -2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -1.2225   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    1.9528   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    1.8959   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.6565    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -0.9906    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -2.6527    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -3.1912    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -3.0694    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -1.9139    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -0.0443   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407    1.2894    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096    1.3815    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    2.2390    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880   -0.2706   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    1.4836   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    2.7845    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    3.2707    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    1.8282    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    2.3861    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6857    2.0034    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    2.7665    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    1.3030    2.6236 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  3  1  0
 28  7  1  0
 14  9  1  0
 21 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
 10 35  1  0
 11 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₇NO₃

Average Molecular Weight

377.484

Monoisotopic Molecular Weight

377.199093733

IUPAC Name

7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

Traditional Name

7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C(C2=CC=C3CC(C)NC(C)C3=C2O)C2=CC=CC(OC)=C12

InChI Identifier

InChI=1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3

InChI Key

MXIZZLBQRBAZEX-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
Naphthalene
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Benzenoid
Secondary aliphatic amine
Ether
Secondary amine
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
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)

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	4.15	ALOGPS
logP	3.82	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	50.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	112.99 m³·mol⁻¹	ChemAxon
Polarizability	43.23 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-2H]-	232.104	30932474
DeepCCS	[M+Na]+	207.457	30932474
AllCCS	[M+H]+	196.7	32859911
AllCCS	[M+H-H2O]+	194.1	32859911
AllCCS	[M+NH4]+	199.0	32859911
AllCCS	[M+Na]+	199.7	32859911
AllCCS	[M-H]-	195.2	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dioncophylline A	COC1=CC(C)=C(C2=CC=C3CC(C)NC(C)C3=C2O)C2=CC=CC(OC)=C12	3976.0	Standard polar	33892256
Dioncophylline A	COC1=CC(C)=C(C2=CC=C3CC(C)NC(C)C3=C2O)C2=CC=CC(OC)=C12	3074.7	Standard non polar	33892256
Dioncophylline A	COC1=CC(C)=C(C2=CC=C3CC(C)NC(C)C3=C2O)C2=CC=CC(OC)=C12	3128.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dioncophylline A,2TMS,isomer #1	COC1=CC=CC2=C(C3=CC=C4CC(C)N([Si](C)(C)C)C(C)C4=C3O[Si](C)(C)C)C(C)=CC(OC)=C12	3118.1	Semi standard non polar	33892256
Dioncophylline A,2TMS,isomer #1	COC1=CC=CC2=C(C3=CC=C4CC(C)N([Si](C)(C)C)C(C)C4=C3O[Si](C)(C)C)C(C)=CC(OC)=C12	3185.1	Standard non polar	33892256
Dioncophylline A,2TMS,isomer #1	COC1=CC=CC2=C(C3=CC=C4CC(C)N([Si](C)(C)C)C(C)C4=C3O[Si](C)(C)C)C(C)=CC(OC)=C12	3665.4	Standard polar	33892256
Dioncophylline A,2TBDMS,isomer #1	COC1=CC=CC2=C(C3=CC=C4CC(C)N([Si](C)(C)C(C)(C)C)C(C)C4=C3O[Si](C)(C)C(C)(C)C)C(C)=CC(OC)=C12	3485.7	Semi standard non polar	33892256
Dioncophylline A,2TBDMS,isomer #1	COC1=CC=CC2=C(C3=CC=C4CC(C)N([Si](C)(C)C(C)(C)C)C(C)C4=C3O[Si](C)(C)C(C)(C)C)C(C)=CC(OC)=C12	3574.6	Standard non polar	33892256
Dioncophylline A,2TBDMS,isomer #1	COC1=CC=CC2=C(C3=CC=C4CC(C)N([Si](C)(C)C(C)(C)C)C(C)C4=C3O[Si](C)(C)C(C)(C)C)C(C)=CC(OC)=C12	3842.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline A GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0009000000-1009f9439334b21abf39	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioncophylline A GC-MS (TBDMS_1_2) - 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 A 10V, Positive-QTOF	splash10-004i-0009000000-5b19fdf5db9060d26075	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioncophylline A 20V, Positive-QTOF	splash10-004r-0009000000-b1bab44c57fe2b30fe1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioncophylline A 40V, Positive-QTOF	splash10-00aa-0109000000-7e84788a4af97e2eb69b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioncophylline A 10V, Negative-QTOF	splash10-004i-0009000000-ea4bd81646ffaa2e1d22	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioncophylline A 20V, Negative-QTOF	splash10-004l-0009000000-86fa667c5be44572e88e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioncophylline A 40V, Negative-QTOF	splash10-00di-0009000000-9b4f6e7deb8d0c86e34c	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3095

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 A (HMDB0251430)

MOL for HMDB0251430 (Dioncophylline A)

3D MOL for HMDB0251430 (Dioncophylline A)

3D SDF for HMDB0251430 (Dioncophylline A)

3D-SDF for HMDB0251430 (Dioncophylline A)

PDB for HMDB0251430 (Dioncophylline A)

3D PDB for HMDB0251430 (Dioncophylline A)

SMILES for HMDB0251430 (Dioncophylline A)

INCHI for HMDB0251430 (Dioncophylline A)

Structure for HMDB0251430 (Dioncophylline A)

3D Structure for HMDB0251430 (Dioncophylline A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra