7-Hydroxy-3-[4-hydroxy-3-[2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)phenyl]phenyl]chromen-4-one
PubChem CID: 71618826
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCC(C2CCCC(C3CCC4CCCCC4C3C)C2)C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | Occcccc6)occc6=O))cccccc6)cccccc6O))))ccoccc6=O))cccc6)O)))))))))))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCC(C3CCCC(C4COC5CCCCC5C4O)C3)C2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-3-[4-hydroxy-3-[2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)phenyl]phenyl]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H18O8 |
| Scaffold Graph Node Bond Level | O=c1c(-c2cccc(-c3cccc(-c4coc5ccccc5c4=O)c3)c2)coc2ccccc12 |
| Inchi Key | PQOXGHFIRAKOKL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | kudzuisoflavone a |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 7-Hydroxy-3-[4-hydroxy-3-[2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)phenyl]phenyl]chromen-4-one |
| Exact Mass | 506.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 506.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H18O8/c31-17-3-5-19-27(11-17)37-13-23(29(19)35)15-1-7-25(33)21(9-15)22-10-16(2-8-26(22)34)24-14-38-28-12-18(32)4-6-20(28)30(24)36/h1-14,31-34H |
| Smiles | C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)C4=C(C=CC(=C4)C5=COC6=C(C5=O)C=CC(=C6)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 Pueraria Montana (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729