glycitein 7-O-beta-D-(2'',4'',6''-O-triacetyl)glucopyranoside
PubChem CID: 10793199
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| Compound Synonyms | glycitein 7-O-beta-D-(2'',4'',6''-O-triacetyl)glucopyranoside, CHEBI:85132, Q27158348, [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate, 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl 2,4,6-tri-O-acetyl-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 173.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C28H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAOWDCXVOOKARC-BYUBTRPSSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -4.652 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.032 |
| Compound Name | glycitein 7-O-beta-D-(2'',4'',6''-O-triacetyl)glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 572.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5949982878048794 |
| Inchi | InChI=1S/C28H28O13/c1-13(29)36-12-23-26(38-14(2)30)25(34)27(39-15(3)31)28(41-23)40-22-10-20-18(9-21(22)35-4)24(33)19(11-37-20)16-5-7-17(32)8-6-16/h5-11,23,25-28,32,34H,12H2,1-4H3/t23-,25+,26-,27-,28-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)OC(=O)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients