Tinosposinenside C
PubChem CID: 24763077
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| Compound Synonyms | tinosposinenside C, ((2S,4aR,6aS,7R,9S,10R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-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-10-yl) acetate, (2S,4AR,6as,7R,9S,10R,10ar,10BS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-7-(((2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-dodecahydro-1H-naphtho(2,1-c)pyran-10-yl acetic acid, (2S,4AR,6as,7R,9S,10R,10ar,10BS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-7-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-c]pyran-10-yl acetic acid, [(2S,4aR,6aS,7R,9S,10R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-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-10-yl] acetate, CHEMBL251087, 1002326-01-3 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,4aR,6aS,7R,9S,10R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-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-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C26H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAJJNHUEVQGAOS-DPAXXLBTSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -2.497 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.261 |
| Compound Name | Tinosposinenside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 540.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7164528210526337 |
| Inchi | InChI=1S/C26H36O12/c1-11(28)35-23-15(29)7-16(37-25-22(32)21(31)20(30)18(9-27)38-25)13-3-4-14-24(33)36-17(12-5-6-34-10-12)8-26(14,2)19(13)23/h5-6,10,13-23,25,27,29-32H,3-4,7-9H2,1-2H3/t13-,14+,15+,16-,17+,18-,19+,20-,21+,22-,23+,25-,26-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H](C[C@H]([C@@H]2[C@@H]1[C@@]3(C[C@H](OC(=O)[C@@H]3CC2)C4=COC=C4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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