(1S,3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-ol
PubChem CID: 5318539
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| 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 | C1CCC(C2CCCC2)CC1 |
| Np Classifier Class | Cuparane sesquiterpenoids |
| Deep Smiles | O[C@H]CC[C@@]C5C)C))C)cccccc6))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(C2CCCC2)CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 250.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | c1ccc(C2CCCC2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFRLMSOCDMQZOR-ZFWWWQNUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6 |
| Logs | -3.763 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.651 |
| Synonyms | alpha-isocuparenol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | (1S,3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8874079999999998 |
| Inchi | InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8,13,16H,9-10H2,1-4H3/t13-,15-/m0/s1 |
| Smiles | CC1=CC=C(C=C1)[C@@]2(CC[C@@H](C2(C)C)O)C |
| 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 Panax Pseudo (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phormium Tenax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Thuja Orientalis (Plant) Rel Props:Source_db:npass_chem_all