Genistein 7-O-beta-D-glucopyranoside-4'-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside]
PubChem CID: 11136385
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| Compound Synonyms | Genistein 7-O-beta-D-glucopyranoside-4'-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside], FS-8267, E88859, 361447-29-2 |
|---|---|
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C33H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVBBENZXDKWSEC-UEUWZSTCSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.439 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.435 |
| Compound Name | Genistein 7-O-beta-D-glucopyranoside-4'-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 740.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2829091076923125 |
| Inchi | InChI=1S/C33H40O19/c1-11-21(37)25(41)28(44)31(47-11)52-30-27(43)24(40)19(9-35)51-33(30)48-13-4-2-12(3-5-13)15-10-46-17-7-14(6-16(36)20(17)22(15)38)49-32-29(45)26(42)23(39)18(8-34)50-32/h2-7,10-11,18-19,21,23-37,39-45H,8-9H2,1H3/t11-,18+,19+,21-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32+,33+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients