(1R,2S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalene-1,2-diol
PubChem CID: 25016670
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| Compound Synonyms | CHEMBL476112 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZGSRWTHKVMRAML-CAEXGNQWSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.775 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.576 |
| Compound Name | (1R,2S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalene-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9655002000000006 |
| Inchi | InChI=1S/C15H26O2/c1-9(2)15(17)13-7-10(3)5-6-12(13)11(4)8-14(15)16/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@]([C@@H]2[C@H]1CCC(=C2)C)(C(C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:npass_chem_all