Kolaflavanone
PubChem CID: 155169
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| Compound Synonyms | Kolaflavanone, Kolaviron, 68705-66-8, (2R,3R)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one, (3,8'-Bi-4H-1-benzopyran)-4,4'-dione, 2,2',3,3'-tetrahydro-3',5,5',7,7'-pentahydroxy-2'-(3-hydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-, (2S,2'R,3R,3'R)-, (2S,2'R,3R,3'R)-3',5,5',7,7'-pentahydroxy-2'-(3-hydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-3,8'-bichromene-4,4'-dione, 97560-11-7, (2S,2'R,3R,3'R)-3',5,5',7,7'-Pentahydroxy-2'-(3-hydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-[3,8'-bichroman]-4,4'-dione, UNII-PX7M0YV62G, PX7M0YV62G, SCHEMBL4742819, CHEMBL4794351, CHEBI:28521, DTXSID80243039, LMPK12040002, AKOS040752272, VY4E467596, C09761, Q27103752, (2S,2'R,3R,3'R)-2,2',3,3'-tetrahydro-3',5,5',7,7'-pentahydroxy-2'-(3-hydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-(3,8'-bi-4H-1-benzopyran)-4,4'-dione, (3,8'-BI-4H-1-BENZOPYRAN)-4,4'-DIONE, 2,2',3,3'-TETRAHYDRO-3',5,5',7,7'-PENTAHYDROXY-2'-(3-HYDROXY-4-METHOXYPHENYL)-2-(4-HYDROXYPHENYL)-, (2S-(2.ALPHA.,3.BETA.(2'S*,3'S*)))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCCC2C1C(C)C2CCCCC2CC1C1CCCCC1 |
| Np Classifier Class | Dihydroflavonols |
| Deep Smiles | COcccccc6O)))[C@H]OccC=O)[C@@H]6O)))cO)ccc6[C@@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))O))))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1C(O)C2CCCCC2OC1C1CCCCC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H24O12 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2c1cccc2C1C(=O)c2ccccc2OC1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJWXCPDVDRIBKP-CNTBMXMRSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1612903225806451 |
| Logs | -4.205 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.388 |
| Synonyms | kolaflavanone |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Kolaflavanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 588.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.138953455813956 |
| Inchi | InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/t25-,28-,29+,30+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)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 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all