Isovolubilin
PubChem CID: 44257334
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| Compound Synonyms | Isovolubilin, CHEBI:167978, LMPK12050354, 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CCC(C3CCCCC3)CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccoccc=O)c6cc%10[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))O))))cccccc6))OC |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCC(C3CCCCO3)CC21 |
| Classyfire Subclass | Isoflavonoid c-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O9 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccc(C3CCCCO3)cc12 |
| Inchi Key | MUVXOBQROCNFJU-OHDPDHAWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isovolubilin, isovolubilin (6-c-α-l-rhamnopyranosylgenistein-4'-7-dimethylether) |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC, coc |
| Compound Name | Isovolubilin |
| Exact Mass | 444.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 444.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H24O9/c1-10-18(24)21(27)22(28)23(32-10)17-14(30-3)8-15-16(20(17)26)19(25)13(9-31-15)11-4-6-12(29-2)7-5-11/h4-10,18,21-24,26-28H,1-3H3/t10?,18-,21-,22?,23-/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)C2=C(C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)OC)OC)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Volubilis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084