vavain 3'-O-beta-d-glucoside
PubChem CID: 44566588
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| Compound Synonyms | CHEMBL462878, vavain 3'-O-beta-d-glucoside, BDBM50250508, 5-hydroxy-7,4'',5''-trimethoxyisoflavone 3''-O-beta-D-glucoside |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[3,4-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C23H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIUYQFXGNHWGBD-JTLUYSSBSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -4.066 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.998 |
| Compound Name | vavain 3'-O-beta-d-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 492.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8416703142857154 |
| Inchi | InChI=1S/C23H24O12/c1-31-14-3-9(11-8-33-13-6-10(25)5-12(26)17(13)18(11)27)4-15(22(14)32-2)34-23-21(30)20(29)19(28)16(7-24)35-23/h3-6,8,16,19-21,23-26,28-30H,7H2,1-2H3/t16-,19-,20+,21-,23-/m1/s1 |
| Smiles | COC1=C(C(=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceiba Pentandra (Plant) Rel Props:Source_db:cmaup_ingredients