Trichocadinin F
PubChem CID: 145721093
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| Compound Synonyms | Trichocadinin F, (4aR,5R,8R,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid, CHEMBL4455407, CHEBI:224673, (4AR,5R,8R,8as)-4a-hydroxy-5-methyl-8-(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5R,8R,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ISNQOHCTTZIKKK-BPGGGUHBSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.951 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.93 |
| Compound Name | Trichocadinin F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1814948 |
| Inchi | InChI=1S/C15H24O3/c1-9(2)12-5-4-10(3)15(18)7-6-11(14(16)17)8-13(12)15/h8-10,12-13,18H,4-7H2,1-3H3,(H,16,17)/t10-,12-,13-,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@H]2[C@]1(CCC(=C2)C(=O)O)O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients