(2S,3R)-7-hydroxy-3-[(2R,3S)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 11983333
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| Compound Synonyms | CHEMBL1172808 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R)-7-hydroxy-3-[(2R,3S)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RZCBRIXDECISPR-SQYWJIFTSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -5.576 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.098 |
| Compound Name | (2S,3R)-7-hydroxy-3-[(2R,3S)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.939356021052633 |
| Inchi | InChI=1S/C30H22O8/c31-17-5-1-15(2-6-17)29-25(27(35)21-11-9-19(33)13-23(21)37-29)26-28(36)22-12-10-20(34)14-24(22)38-30(26)16-3-7-18(32)8-4-16/h1-14,25-26,29-34H/t25-,26+,29+,30- |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)[C@H]4[C@@H](OC5=C(C4=O)C=CC(=C5)O)C6=CC=C(C=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ochna Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all