[(1R,2R,4R,8S,9R,10S,12S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 13193213
Connections displayed (default: 10).
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| Compound Synonyms | Excisanin B, 78536-36-4, CHEMBL470766, AKOS040761724, FS-9039, (1,7,12,14R)-12-(Acetyloxy)-1,7,14-trihydroxykaur-16-en-15-one, 1,7,14b-Trihydroxy-12-acetoxy-ent-kaur-16-en-15-one |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,4R,8S,9R,10S,12S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VAAUVQKKXHANPM-DQHXIWAQSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.222 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.283 |
| Compound Name | [(1R,2R,4R,8S,9R,10S,12S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.061250400000001 |
| Inchi | InChI=1S/C22H32O6/c1-10-17-12(28-11(2)23)8-14-21(5)13(20(3,4)7-6-15(21)24)9-16(25)22(14,18(10)26)19(17)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13+,14-,15-,16+,17+,19+,21+,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@@]3([C@H](CCC([C@H]3C[C@H]([C@@]24[C@@H]([C@@H]1C(=C)C4=O)O)O)(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients