Ruixianglangdusu B
PubChem CID: 390360
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| Compound Synonyms | Ruixianglangdusu B, 447454-49-1, (2S,3R)-5,7-dihydroxy-3-[(2S,3R)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, Chamaejasmin A, NSC687699, NSC-687699 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 975.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R)-5,7-dihydroxy-3-[(2S,3R)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C33H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCENZFSDCKZBLJ-RYNFHTSCSA-N |
| Fcsp3 | 0.2121212121212121 |
| Logs | -5.531 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.456 |
| Compound Name | Ruixianglangdusu B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 584.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.009400655813955 |
| Inchi | InChI=1S/C33H28O10/c1-39-19-8-4-16(5-9-19)32-28(30(37)26-22(35)12-18(34)13-24(26)42-32)29-31(38)27-23(36)14-21(41-3)15-25(27)43-33(29)17-6-10-20(40-2)11-7-17/h4-15,28-29,32-36H,1-3H3/t28-,29-,32+,33+/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients