5'-Hydroxy-3'-methoxysativan
PubChem CID: 131752680
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| Compound Synonyms | 5'-Hydroxy-3'-methoxysativan, 5',7-Dihydroxy-2',3',4'-trimethoxyisoflavan, 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol, CHEBI:175246, 7,5'-Dihydroxy-2',3',4'-trimethoxyisoflavan |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COcccccc6OC)))OC)))O)))CCOccC6)cccc6)O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Description | Constituent of Medicago sativa (alfalfa). 5'-Hydroxy-3'-methoxysativan is found in alfalfa and pulses. |
| Scaffold Graph Node Level | C1CCC(C2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H20O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2COc3ccccc3C2)cc1 |
| Inchi Key | DGDBODTZBJMGDR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 5'-Hydroxy-3'-methoxysativan, 5',7-Dihydroxy-2',3',4'-trimethoxyisoflavan, 7,5'-Dihydroxy-2',3',4'-trimethoxyisoflavan, 7,5'-dihydroxy-2',3',4'-trimethoxyisoflavan |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | 5'-Hydroxy-3'-methoxysativan |
| Kingdom | Organic compounds |
| Exact Mass | 332.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 332.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H20O6/c1-21-16-13(8-14(20)17(22-2)18(16)23-3)11-6-10-4-5-12(19)7-15(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3 |
| Smiles | COC1=C(C(=C(C=C1C2CC3=C(C=C(C=C3)O)OC2)O)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3'-hydroxy,4'-methoxyisoflavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:fooddb_chem_all