Tinosposinenside A
PubChem CID: 24763076
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| Compound Synonyms | tinosposinenside A, [(2S,4aR,6aR,10S,10aS,10bS)-2-(furan-3-yl)-10b-methyl-4,7-dioxo-6a-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-10-yl] acetate, ((2S,4aR,6aR,10S,10aS,10bS)-2-(furan-3-yl)-10b-methyl-4,7-dioxo-6a-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo(f)isochromen-10-yl) acetate, CHEMBL253131, 1002325-96-3 |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S,4aR,6aR,10S,10aS,10bS)-2-(furan-3-yl)-10b-methyl-4,7-dioxo-6a-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C27H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZBWLDZUMGKCEP-JWXWVHOGSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -3.562 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.916 |
| Compound Name | Tinosposinenside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6153243948717977 |
| Inchi | InChI=1S/C27H36O12/c1-13(29)37-16-3-4-19(30)27(12-36-25-22(33)21(32)20(31)18(10-28)39-25)7-5-15-24(34)38-17(14-6-8-35-11-14)9-26(15,2)23(16)27/h6,8,11,15-18,20-23,25,28,31-33H,3-5,7,9-10,12H2,1-2H3/t15-,16-,17-,18+,20+,21-,22+,23-,25+,26+,27+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC(=O)[C@]2([C@@H]1[C@@]3(C[C@H](OC(=O)[C@@H]3CC2)C4=COC=C4)C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 8.0 |
| 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