[(3S,3aR,4S,6R,6aR,9aR,9bR)-3,6,9-trimethyl-2-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate
PubChem CID: 162892845
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(3S,3aR,4S,6R,6aR,9aR,9bR)-3,6,9-trimethyl-2-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C23H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNMCOJBZEUXWLQ-CXIJGQNYSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -2.895 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.353 |
| Compound Name | [(3S,3aR,4S,6R,6aR,9aR,9bR)-3,6,9-trimethyl-2-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.364193000000001 |
| Inchi | InChI=1S/C23H34O10/c1-9-5-6-12-15(9)20-16(10(2)21(29)32-20)13(7-23(12,4)33-11(3)25)30-22-19(28)18(27)17(26)14(8-24)31-22/h5,10,12-20,22,24,26-28H,6-8H2,1-4H3/t10-,12+,13-,14+,15-,16+,17+,18-,19+,20+,22+,23+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@@]([C@@H]3CC=C([C@@H]3[C@H]2OC1=O)C)(C)OC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amberboa Ramosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Taliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Scutellaria Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Xylopia Columbiana (Plant) Rel Props:Source_db:cmaup_ingredients