[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-[(2S)-5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID: 118727145
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| Compound Synonyms | CHEMBL3397956 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-[(2S)-5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C25H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTTMVTRIBPKFQV-WMHWHXOKSA-N |
| Fcsp3 | 0.44 |
| Logs | -4.452 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.009 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-[(2S)-5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2183974105263182 |
| Inchi | InChI=1S/C25H28O13/c1-10(26)35-9-18-20(30)21(31)22(32)25(38-18)37-15-5-4-11(27)6-12(15)16-7-13(28)19-14(29)8-17(33-2)23(34-3)24(19)36-16/h4-6,8,16,18,20-22,25,27,29-32H,7,9H2,1-3H3/t16-,18+,20+,21-,22+,25+/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)O)[C@@H]3CC(=O)C4=C(O3)C(=C(C=C4O)OC)OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients