Occidentalol
PubChem CID: 11138655
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| Compound Synonyms | Occidentalol, (+)-Occidentalol, Occidentalol, (+)-, M413F1EX1M, UNII-M413F1EX1M, 473-17-6, (2R,4aR,8aS)-1,2,3,4,4a,8a-Hexahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol, (2R,4AR,8AS)-1,2,3,4,4A,8A-HEXAHYDRO-.ALPHA.,.ALPHA.,4A,8-TETRAMETHYL-2-NAPHTHALENEMETHANOL, 2-Naphthalenemethanol, 1,2,3,4,4a,8a-hexahydro-alpha,alpha,4a,8-tetramethyl-, (2R,4aR,8aS)- 10alpha-eudesma-1,3-dien-11-ol, 2-((2R,4aR,8aS)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propan-2-ol, 2-[(2R,4aR,8aS)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propan-2-ol, SCHEMBL6511459, Q27896794, 2-NAPHTHALENEMETHANOL, 1,2,3,4,4A,8A-HEXAHYDRO-.ALPHA.,.ALPHA.,4A,8-TETRAMETHYL-, (2R,4AR,8AS)- 10.ALPHA.-EUDESMA-1,3-DIEN-11-OL, 2-NAPHTHALENEMETHANOL, 1,2,3,4,4A,8A-HEXAHYDRO-.ALPHA.,.ALPHA.,4A,8-TETRAMETHYL-, (2R,4AR,8AS)-10.ALPHA.-EUDESMA-1,3-DIEN-11-OL, 2-NAPHTHALENEMETHANOL, 1,2,3,4,4A,8A-HEXAHYDRO-ALPHA,ALPHA,4A,8-TETRAMETHYL-, (2R,4AR,8AS)-10ALPHA-EUDESMA-1,3-DIEN-11-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 | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=CC=C[C@@][C@H]6C[C@@H]CC6))CO)C)C)))))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 | 337.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,4aR,8aS)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2C=C1 |
| Inchi Key | AMZWKSYAMHGGSR-IPYPFGDCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | occidentalol |
| Esol Class | Soluble |
| Functional Groups | CC1=CC=CCC1, CO |
| Compound Name | Occidentalol |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h5-6,8,12-13,16H,7,9-10H2,1-4H3/t12-,13+,15+/m1/s1 |
| Smiles | CC1=CC=C[C@@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C |
| 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 Anaphalis Contorta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700054 - 2. Outgoing r'ship
FOUND_INto/from Bauhinia Variegata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854503 - 3. Outgoing r'ship
FOUND_INto/from Curcuma Caesia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884781 - 4. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Thuja Occidentalis (Plant) Rel Props:Reference:ISBN:9788185042114