2-Naphthaleneethanol, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-beta-methylene-, (2R,4aR)-
PubChem CID: 91730038
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| Compound Synonyms | .gamma.-Costol, (+)-.gamma.-Costol, ITRHZWKEZJYJQO-UKRRQHHQSA-N, 2-((2R,4aR)-4a,8-Dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)prop-2-en-1-ol, 2-Naphthaleneethanol, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-.beta.-methylene-, (2R,4aR)-, 2-Naphthaleneethanol, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-.beta.-methylene-, (2R-cis)- |
|---|---|
| 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 | Eudesmane sesquiterpenoids |
| Deep Smiles | OCC=C)[C@@H]CC[C@@]C=CC)CCC6))))C6))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 | 326.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-en-1-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITRHZWKEZJYJQO-UKRRQHHQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.716 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.833 |
| Synonyms | (+)gamma-costol, gamma-costol, γ-costol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=C(C)C, CO |
| Compound Name | 2-Naphthaleneethanol, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-beta-methylene-, (2R,4aR)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| 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 | -3.380007199999999 |
| Inchi | InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13,16H,2,4-10H2,1,3H3/t13-,15-/m1/s1 |
| Smiles | CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(=C)CO |
| 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 Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.5935/0103-5053.20130263 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Macrocephala (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958547 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958547 - 5. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010596 - 6. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all