8alpha-3-Copaen-8-ol
PubChem CID: 577203
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| Compound Synonyms | 8alpha-3-Copaen-8-ol, alpha-Copaen-8-ol, 2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-ol, cis-.alpha.-Copaene-8-ol, SCHEMBL13627132, BVCNHEVITXGCEP-UHFFFAOYSA-N, CHEBI:195984, Q67879668, 2,8-dimethyl-5-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-8-en-4-ol, Tricyclo[4.4.0.0(2,7)]dec-8-en-4-ol, 2,8-dimethyl-5-(1-methylethyl)-, stereoisomer |
|---|---|
| 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 | C1CC2C3CCCC2C3C1 |
| Np Classifier Class | Copaane sesquiterpenoids |
| Deep Smiles | CCCCO)CCCC6C4C=CC6))C)))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from root of Angelica archangelica (angelica). 8alpha-3-Copaen-8-ol is found in fats and oils, herbs and spices, and green vegetables. |
| Scaffold Graph Node Level | C1CC2C3CCCC2C3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,8-dimethyl-5-propan-2-yltricyclo[4.4.0.02,7]dec-8-en-4-ol |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC2C3CCCC2C3C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BVCNHEVITXGCEP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.033 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.488 |
| Synonyms | alpha-Copaen-8-ol, 8a-3-Copaen-8-ol, 8Α-3-copaen-8-ol, α-copaen-8-ol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | 8alpha-3-Copaen-8-ol |
| Kingdom | Organic compounds |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.1121072 |
| Inchi | InChI=1S/C15H24O/c1-8(2)12-11(16)7-15(4)10-6-5-9(3)14(15)13(10)12/h5,8,10-14,16H,6-7H2,1-4H3 |
| Smiles | CC1=CCC2C3C1C2(CC(C3C(C)C)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697933 - 2. Outgoing r'ship
FOUND_INto/from Ixora Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all