Oxytropisoflavan A
PubChem CID: 46918733
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| Compound Synonyms | OXYTROPISOFLAVAN A, 4-(2-hydroxy-1-((3R)-7-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-6-yl)-3-(4-hydroxyphenyl)propyl)benzene-1,3-diol, 4-[2-hydroxy-1-[(3R)-7-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxyphenyl)propyl]benzene-1,3-diol, CHEMBL1215435 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[2-hydroxy-1-[(3R)-7-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxyphenyl)propyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C32H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXVXSZGCAQDLCQ-JYAATUFISA-N |
| Fcsp3 | 0.25 |
| Logs | -3.647 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.421 |
| Compound Name | Oxytropisoflavan A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.301584531707318 |
| Inchi | InChI=1S/C32H32O9/c1-39-28-10-9-22(31(38)32(28)40-2)19-12-18-13-24(26(36)15-29(18)41-16-19)30(23-8-7-21(34)14-25(23)35)27(37)11-17-3-5-20(33)6-4-17/h3-10,13-15,19,27,30,33-38H,11-12,16H2,1-2H3/t19-,27?,30?/m0/s1 |
| Smiles | COC1=C(C(=C(C=C1)[C@H]2CC3=CC(=C(C=C3OC2)O)C(C4=C(C=C(C=C4)O)O)C(CC5=CC=C(C=C5)O)O)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oxytropis Falcata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all