Garcinia biflavonoid 1
PubChem CID: 161087
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| Compound Synonyms | Garcinia biflavonoid 1, 14736-58-4, (2R,3R)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, (2S,2'R,3R,3'R)-3',5,5',7,7'-Pentahydroxy-2,2'-bis(4-hydroxyphenyl)-[3,8'-bichroman]-4,4'-dione, Garcinia GB1, 271565679C, GB1 Garcinia, UNII-271565679C, GB 1 (GARCINIA), CHEMBL504319, DTXSID00163689, (3,8'-BI-4H-1-BENZOPYRAN)-4,4'-DIONE, 2,2',3,3'-TETRAHYDRO-3',5,5',7,7'-PENTAHYDROXY-2,2'-BIS(4-HYDROXYPHENYL)-, (2S,2'R,3R,3'R)-, Q27254150, 3,8''-BIFLAVANONE, 3'',4',4''',5,5'',7,7''-HEPTAHYDROXY-, 5,7,4',3'',5'',7'',4'''-HEPTAHYDROXY(3,8'')BIFLAVANONE, (2R,3R)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one, (3,8'-BI-4H-1-BENZOPYRAN)-4,4'-DIONE, 2,2',3,3'-TETRAHYDRO-3',5,5',7,7'-PENTAHYDROXY-2,2'-BIS(4-HYDROXYPHENYL)-, (2S-(2.ALPHA.,3.BETA.(2'S*,3'S*)))-, (3,8'-Bi-4H-1-benzopyran)-4,4'-dione, 2,2',3,3'-tetrahydro-3',5,5',7,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)-, (2S-(2alpha,3beta(2'S*,3'S*)))- |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| 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-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C30H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFDANKUHSLVEBJ-BENTYHEHSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -5.223 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.27 |
| Compound Name | Garcinia biflavonoid 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.057839731707319 |
| Inchi | InChI=1S/C30H22O11/c31-14-5-1-12(2-6-14)28-24(25(37)21-17(34)9-16(33)10-20(21)40-28)22-18(35)11-19(36)23-26(38)27(39)29(41-30(22)23)13-3-7-15(32)8-4-13/h1-11,24,27-29,31-36,39H/t24-,27-,28+,29+/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC=C(C=C6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all