(3,8'-Bi-2H-1-benzopyran)-4,4'(3H,3'H)-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-, (2S,2'S,3R)-
PubChem CID: 467746
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| Compound Synonyms | 19360-72-6, GB-1a, (3,8'-Bi-2H-1-benzopyran)-4,4'(3H,3'H)-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-, (2S,2'S,3R)-, GB 1b, CHEMBL456859, (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, [3,8'-Bi-4H-1-benzopyran]-4,4'-dione,2,2',3,- 3'-tetrahydro-5,5',7,7'-tetrahydroxy-2,2'-bis- (4-hydroxyphenyl)-,(2S,2'S,3R)-, GB-1b, [3,8'-Bi-2H-1-benzopyran]-4,4'(3H,3'H)-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-, (2S,2'S,3R)-, SCHEMBL6364391, DTXSID20172970, BDBM50478420, AKOS030534766, NS00097138, (2S,2'S,3R)-5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-[3,8'-bichroman]-4,4'-dione, (2S,3R)-3-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q72547, n.a. |
| Iupac Name | (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C30H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXEIKUWMKSYEII-DETITRACSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -5.143 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.558 |
| Compound Name | (3,8'-Bi-2H-1-benzopyran)-4,4'(3H,3'H)-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-, (2S,2'S,3R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.315975200000001 |
| Inchi | InChI=1S/C30H22O10/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/h1-11,22,27,29,31-36H,12H2/t22-,27-,29+/m0/s1 |
| Smiles | C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)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 - 2. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all