Tinosposinenside B
PubChem CID: 24762993
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| Compound Synonyms | tinosposinenside B, ((2S,4aR,6aS,7R,9S,10R,10aR,10bS)-10-acetyloxy-2-(furan-3-yl)-10b-methyl-4-oxo-7-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo(f)isochromen-9-yl) acetate, [(2S,4aR,6aS,7R,9S,10R,10aR,10bS)-10-acetyloxy-2-(furan-3-yl)-10b-methyl-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]isochromen-9-yl] acetate, CHEMBL399707, 1002325-99-6 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,4aR,6aS,7R,9S,10R,10aR,10bS)-10-acetyloxy-2-(furan-3-yl)-10b-methyl-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]isochromen-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C28H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PESHKZMKILHZFJ-FFQWAIAZSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.993 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.718 |
| Compound Name | Tinosposinenside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2033577024390274 |
| Inchi | InChI=1S/C28H38O13/c1-12(30)37-18-8-17(40-27-24(34)23(33)22(32)20(10-29)41-27)15-4-5-16-26(35)39-19(14-6-7-36-11-14)9-28(16,3)21(15)25(18)38-13(2)31/h6-7,11,15-25,27,29,32-34H,4-5,8-10H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+,22-,23+,24-,25+,27-,28-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]([C@H]2CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]2[C@H]1OC(=O)C)C)C4=COC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)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;npass_chem_all