(2S,4aS,6aR,10S,10aS,10bS)-2-(furan-3-yl)-4a-hydroxy-6a,10b-dimethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,10,10a-hexahydrobenzo[f]isochromene-4,7-dione
PubChem CID: 132576357
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| Compound Synonyms | CHEMBL4072659 |
|---|---|
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,4aS,6aR,10S,10aS,10bS)-2-(furan-3-yl)-4a-hydroxy-6a,10b-dimethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,10,10a-hexahydrobenzo[f]isochromene-4,7-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C25H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYDGOMPDSTZRJD-KHTDIVMNSA-N |
| Fcsp3 | 0.68 |
| Logs | -2.767 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.239 |
| Compound Name | (2S,4aS,6aR,10S,10aS,10bS)-2-(furan-3-yl)-4a-hydroxy-6a,10b-dimethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,10,10a-hexahydrobenzo[f]isochromene-4,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.478801777777779 |
| Inchi | InChI=1S/C25H32O11/c1-23-6-7-25(32)22(31)36-14(12-5-8-33-11-12)9-24(25,2)20(23)13(3-4-16(23)27)34-21-19(30)18(29)17(28)15(10-26)35-21/h3-5,8,11,13-15,17-21,26,28-30,32H,6-7,9-10H2,1-2H3/t13-,14-,15+,17+,18-,19+,20+,21+,23-,24-,25+/m0/s1 |
| Smiles | C[C@@]12CC[C@]3(C(=O)O[C@@H](C[C@]3([C@@H]1[C@H](C=CC2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C5=COC=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients