Ilicol
PubChem CID: 44559657
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| Compound Synonyms | Ilicol, 72715-02-7, (1R,4aR,7R,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol, Ilicic Alcohol, CHEMBL456866, HY-N4014, AKOS032948997, FS-8994, DA-74438, CS-0024442, 4H-Eudesm-11(13)-ene-4,12-diol, Ilicic alcohol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4aR,7R,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RMARCXQAHOJNRB-KBUPBQIOSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.128 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.119 |
| Compound Name | Ilicol |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2145001999999994 |
| Inchi | InChI=1S/C15H26O2/c1-11(10-16)12-5-8-14(2)6-4-7-15(3,17)13(14)9-12/h12-13,16-17H,1,4-10H2,2-3H3/t12-,13-,14-,15-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(=C)CO)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all