3,7-Dihydroxy-6-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one
PubChem CID: 101423545
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC(C3CCC4CC(C5CCCCC5)CC(C)C4C3)C2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6))cocccO)ccc6c=O)c%10O)))))cccccc6OC)))))ccc=O)cco6)cccc6O)))OC |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(C3CCC4OC(C5CCCCC5)CC(O)C4C3)C2)OC2CCCCC12 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dihydroxy-6-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H24O10 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2cccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)c2)oc2ccccc12 |
| Inchi Key | VRBHCPVTDBCDME-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | abiesin |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 3,7-Dihydroxy-6-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one |
| Exact Mass | 580.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 580.5 |
| 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/C33H24O10/c1-39-18-7-4-16(5-8-18)33-32(38)31(37)22-13-20(23(34)14-28(22)43-33)21-10-17(6-9-26(21)41-3)27-15-25(36)30-24(35)11-19(40-2)12-29(30)42-27/h4-15,34-35,38H,1-3H3 |
| Smiles | COC1=CC=C(C=C1)C2=C(C(=O)C3=CC(=C(C=C3O2)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Abies Spectabilis (Plant) Rel Props:Reference:ISBN:9788185042114