7,3'-Dihydroxy-4'-methoxy-4-phenylcoumarin
PubChem CID: 14283882
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| Compound Synonyms | 7,3'-Dihydroxy-4'-methoxy-4-phenylcoumarin, 89701-84-8, 7-HYDROXY-4-(3-HYDROXY-4-METHOXYPHENYL)CHROMEN-2-ONE, CHEBI:197136, LMPK12100005, 4-(3-Hydroxy-4-methoxyphenyl)-7-hydroxy-2H-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C(C2CCCCC2)C1 |
| Np Classifier Class | Neoflavonoids |
| Deep Smiles | COcccccc6O)))ccc=O)occ6cccc6)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2CCCCC2O1 |
| Classyfire Subclass | Neoflavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-4-(3-hydroxy-4-methoxyphenyl)chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)c2ccccc2o1 |
| Inchi Key | XJDROYOXULNAIQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | volubolin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 7,3'-Dihydroxy-4'-methoxy-4-phenylcoumarin |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-16(19)21-15-7-10(17)3-4-11(12)15/h2-8,17-18H,1H3 |
| Smiles | COC1=C(C=C(C=C1)C2=CC(=O)OC3=C2C=CC(=C3)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Volubilis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114; ISBN:9788185042138