2''-O-Galloylisovitexin
PubChem CID: 44257729
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| Compound Synonyms | 2''-O-Galloylisovitexin, CHEBI:188108, LMPK12110273, [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C28H24O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHHCLIKWPGQXHO-ZRJKONDKSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.989 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.701 |
| Compound Name | 2''-O-Galloylisovitexin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.117 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 584.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4743322476190506 |
| Inchi | InChI=1S/C28H24O14/c29-12-3-1-10(2-4-12)17-7-13(30)20-18(41-17)8-14(31)21(24(20)36)27-26(38)25(37)23(35)19(42-27)9-40-28(39)11-5-15(32)22(34)16(33)6-11/h1-8,19,23,25-27,29,31-38H,9H2/t19?,23-,25+,26?,27+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients