8-[(2S,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-YL]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 5480834
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| Compound Synonyms | Volkensiflavone, 27542-37-6, 8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 8-[(2S,3R)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4-OXO-CHROMAN-3-YL]-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)CHROMEN-4-ONE, DTXSID70950220, AK-693/21169011, 5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,3-dihydro-4H,4'H-[3,8'-bi-1-benzopyran]-4,4'-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCCC2C1C(C)C2CCCCC2CC1C1CCCCC1 |
| Np Classifier Class | Flavanones, Flavones |
| Deep Smiles | Occcccc6))[C@H]OcccO)ccc6C=O)[C@@H]%10ccO)cccc6occc6=O)))cccccc6))O)))))))))O))))))))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1C(O)C2CCCCC2OC1C1CCCCC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H20O10 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC(c2ccccc2)C1c1cccc2c(=O)cc(-c3ccccc3)oc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOGANETYFUQWIM-LMSSTIIKSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -4.698 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.844 |
| Synonyms | talbotaflavone, volkensiflavone, volkensiflavone(talbataflavone) |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cC(C)=O, cO, cOC, coc |
| Compound Name | 8-[(2S,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-YL]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 540.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.056176000000001 |
| Inchi | InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,27,29,31-36H/t27-,29+/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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