Sobrerol
PubChem CID: 91463
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| Compound Synonyms | Sobrerol, 498-71-5, 5-(2-Hydroxypropan-2-yl)-2-methylcyclohex-2-enol, Soberol, Pinol hydrate, Cyclidrol, Sobrepin, 6,8-Carvomenthendiol, CCRIS 7135, 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol, EINECS 207-868-1, Mucoflux (TN), AI3-23138, trans-Sobrerol, 5-Hydroxy-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol, 3-Cyclohexene-1-methanol, 5-hydroxy-.alpha.,.alpha.,4-trimethyl-, 3-Cyclohexene-1-methanol, 5-hydroxy-alpha,alpha,4-trimethyl-, (+/-), 1-methyl-4-(2-hydroxyisopropyl)cyclohex-1,2-en-6-ol, pinolhydrat, (+/-)-1-Hydroxyisodihydrocarveol, 6,8-Carvomenthenediol, NSC 408849, Pinol hydrate, Sobrepin, SOBREROL [MI], SOBREROL [WHO-DD], 42370-41-2, Mucoflux, d,l-trans-Sobrerol, dl-Sobrerol, trans-6-Hydroxy-alpha-terpineol, EINECS 255-780-7, Sobrepin (TN), 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-, (1alpha,2alpha,4beta)- (9CI), 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-, (1alpha,2alpha,4beta)-(+/-)-, (1S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol, 1-methyl-alpha-hydroxyisopropylcyclohexenol-6, NCIOpen2_000885, Oprea1_276529, (1S,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol, SCHEMBL1649171, CHEMBL2228862, DTXSID90871701, CHEBI:134802, NSC43652, NSC74541, MFCD00009965, NSC-43652, NSC-74541, NSC408849, AKOS006230491, p-Menth-6-ene-2,8-diol, ( )-, NSC-408849, DB-050902, DB-332535, NS00080460, D08520, G68082, 6,8-Carvomenthenedioll-p-methene-6,8-diolpinol hydrate, 3-Cyclohexene-1-methanol, 5-hydroxy-alpha,alpha,4-trimethyl-, 5-Hydroxy-.alpha.,.alpha.,4-trimethyl-3-cyclohexene-1-methanol, 3-Cyclohexene-1-methanol, 5-hydroxy-.alpha.,.alpha.,4-trimethyl-, trans-( )- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CC=CCCCC6O)))CO)C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 194.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OMDMTHRBGUBUCO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -0.979 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.156 |
| Synonyms | sobrerol |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Sobrerol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| 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 | -1.9698624 |
| Inchi | InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3 |
| Smiles | CC1=CCC(CC1O)C(C)(C)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Boswellia Frereana (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Boswellia Glabra (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Boswellia Ovalifoliolata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Boswellia Papyrifera (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Boswellia Sacra (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Boswellia Serrata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Boswellia Spp (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Boswellia Thurifera (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Pinus Merkusii (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1609