Trichocadinin A
PubChem CID: 147140349
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Trichocadinin A, (4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid, CHEMBL4550764, CHEBI:207933 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,4aS,8R,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BRZGUFNKBGZBHW-AAVRWANBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.173 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.894 |
| Compound Name | Trichocadinin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8224956 |
| Inchi | InChI=1S/C15H22O3/c1-8(2)11-5-4-9(3)14-12(11)6-10(15(17)18)7-13(14)16/h6,8,11-14,16H,3-5,7H2,1-2H3,(H,17,18)/t11-,12-,13-,14-/m1/s1 |
| Smiles | CC(C)[C@H]1CCC(=C)[C@@H]2[C@@H]1C=C(C[C@H]2O)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients