5,7-Dihydroxy-2-[4-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]phenyl]chromen-4-one
PubChem CID: 10650381
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCC(C4CC(C)C5CCCCC5C4)C3)CC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones, Flavones |
| Deep Smiles | COcccOCCC=O)c6cc%10)O)))))cccccc6)Occcccc6))ccc=O)cco6)cccc6O)))O))))))))))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3CCCC(C4CC(O)C5CCCCC5O4)C3)CC2)OC2CCCCC12 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 991.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-[4-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]phenyl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H22O10 |
| Scaffold Graph Node Bond Level | O=C1CC(c2cccc(Oc3ccc(-c4cc(=O)c5ccccc5o4)cc3)c2)Oc2ccccc21 |
| Inchi Key | APTGBRUGGGSKQB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2,3-dihydroochnaflavone 7-o-methyl ether |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cC(C)=O, cO, cOC, cOc, coc |
| Compound Name | 5,7-Dihydroxy-2-[4-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]phenyl]chromen-4-one |
| Exact Mass | 554.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 554.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H22O10/c1-38-19-11-22(35)31-24(37)14-26(41-29(31)12-19)16-4-7-20(33)27(8-16)39-18-5-2-15(3-6-18)25-13-23(36)30-21(34)9-17(32)10-28(30)40-25/h2-13,26,32-35H,14H2,1H3 |
| Smiles | COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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FOUND_INto/from Ochna Gamblei (Plant) Rel Props:Reference:ISBN:9770972795006