(3S,3aR,4aR,6S,8aR,9aR)-3,8a-dimethyl-5-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID: 102073802
Connections displayed (default: 10).
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,3aR,4aR,6S,8aR,9aR)-3,8a-dimethyl-5-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHJBIIXSULJQSV-RUFKCCSMSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.989 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.186 |
| Compound Name | (3S,3aR,4aR,6S,8aR,9aR)-3,8a-dimethyl-5-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4639698 |
| Inchi | InChI=1S/C21H32O8/c1-9-11-6-12-10(2)13(4-5-21(12,3)7-14(11)27-19(9)26)28-20-18(25)17(24)16(23)15(8-22)29-20/h9,11-18,20,22-25H,2,4-8H2,1,3H3/t9-,11+,12-,13-,14+,15+,16+,17-,18+,20+,21+/m0/s1 |
| Smiles | C[C@H]1[C@H]2C[C@H]3C(=C)[C@H](CC[C@@]3(C[C@H]2OC1=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycosmis Chlorosperma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Myrica Gale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients