[(2S,4aS,6aS,7R,9S,10R,10aR,10bS)-9-acetyloxy-2-(furan-3-yl)-4a,10-dihydroxy-10b-methyl-4-oxo-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-7-yl] (Z)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
PubChem CID: 137637808
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| Compound Synonyms | CHEMBL4062474 |
|---|---|
| Topological Polar Surface Area | 241.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,4aS,6aS,7R,9S,10R,10aR,10bS)-9-acetyloxy-2-(furan-3-yl)-4a,10-dihydroxy-10b-methyl-4-oxo-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-7-yl] (Z)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C36H44O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEQYXKUYQUOTKQ-FDONEJAZSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -0.883 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.594 |
| Compound Name | [(2S,4aS,6aS,7R,9S,10R,10aR,10bS)-9-acetyloxy-2-(furan-3-yl)-4a,10-dihydroxy-10b-methyl-4-oxo-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-7-yl] (Z)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 732.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 732.263 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 732.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.456076861538464 |
| Inchi | InChI=1S/C36H44O16/c1-17(38)48-24-13-22(20-8-10-36(45)34(44)52-25(19-9-11-47-16-19)14-35(36,2)28(20)29(24)40)49-27(39)7-5-18-4-6-21(23(12-18)46-3)50-33-32(43)31(42)30(41)26(15-37)51-33/h4-7,9,11-12,16,20,22,24-26,28-33,37,40-43,45H,8,10,13-15H2,1-3H3/b7-5-/t20-,22-,24+,25+,26-,28+,29+,30-,31+,32-,33-,35+,36-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]([C@H]2CC[C@]3(C(=O)O[C@@H](C[C@]3([C@@H]2[C@H]1O)C)C4=COC=C4)O)OC(=O)/C=C\C5=CC(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients