Rel-(1R,4R,4aS,8aR)-1-isopropyl-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-ol
PubChem CID: 91895387
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| Compound Synonyms | 217650-27-6, Rel-(1R,4R,4aS,8aR)-1-isopropyl-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-ol, cis-cadin-4-en-7-ol, rel-(1R,4R,4aS,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4,7-dimethyl-1-(1-methylethyl)-1-naphthalenol, AKOS032961705, FS-9574, (1R,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=C[C@H][C@@H]CC6))[C@H]C)CC[C@@]6O)CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MUROKQYXIPVTGD-CBBWQLFWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.642 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.316 |
| Synonyms | amorph-4-en-7-ol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO |
| Compound Name | Rel-(1R,4R,4aS,8aR)-1-isopropyl-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4837064 |
| Inchi | InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]([C@@H]2[C@H]1CCC(=C2)C)(C(C)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199711/12)12:6<387::aid-ffj677>3.0.co;2-f - 2. Outgoing r'ship
FOUND_INto/from Artemisia Macrocephala (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958547 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958547 - 4. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all