(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-[(2R,3R)-4,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydrochromen-4-one
PubChem CID: 44575248
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| Compound Synonyms | CHEMBL500482 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-[(2R,3R)-4,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C31H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNZXBSSGLCCBPV-FEVFIROASA-N |
| Fcsp3 | 0.1935483870967742 |
| Logs | -5.015 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.195 |
| Compound Name | (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-[(2R,3R)-4,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 558.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.878712531707318 |
| Inchi | InChI=1S/C31H26O10/c1-39-18-8-4-14(5-9-18)23-13-22(37)25-20(35)12-21(36)27(31(25)40-23)28-29(38)26-19(34)10-17(33)11-24(26)41-30(28)15-2-6-16(32)7-3-15/h2-12,23,28-30,32-36,38H,13H2,1H3/t23-,28+,29?,30-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)[C@H]4[C@@H](OC5=CC(=CC(=C5C4O)O)O)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 Livingstonei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all