[(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate
PubChem CID: 11787166
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| Compound Synonyms | CHEMBL451831 |
|---|---|
| Topological Polar Surface Area | 237.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C31H34O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSOYXQCUOHSLOS-XHDIWSJJSA-N |
| Fcsp3 | 0.4516129032258064 |
| Logs | -4.433 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.223 |
| Compound Name | [(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 662.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2691162936170226 |
| Inchi | InChI=1S/C31H34O16/c1-12-24(37)28(43-13(2)32)29(44-14(3)33)31(42-12)41-11-22-25(38)26(39)27(40)30(47-22)45-17-8-18(35)23-19(36)10-20(46-21(23)9-17)15-4-6-16(34)7-5-15/h4-10,12,22,24-31,34-35,37-40H,11H2,1-3H3/t12-,22+,24-,25+,26-,27+,28+,29+,30+,31+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)OC(=O)C)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all