(2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 162666675
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| Compound Synonyms | CHEMBL4784715 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 984.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C31H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRGDDGBRXNYXLZ-KNHXXRFOSA-N |
| Fcsp3 | 0.1612903225806451 |
| Logs | -5.027 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.506 |
| Compound Name | (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 572.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.547293542857144 |
| Inchi | InChI=1S/C31H24O11/c1-40-22-7-4-14(8-17(22)34)23-12-21(38)25-19(36)11-20(37)27(31(25)41-23)28-29(39)26-18(35)9-16(33)10-24(26)42-30(28)13-2-5-15(32)6-3-13/h2-11,23,28,30,32-37H,12H2,1H3/t23-,28-,30+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2CC(=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 |
| 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