1,4-Dimethyl-7-(1-methylethenyl)-octahydroazulene
PubChem CID: 15560285
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| Compound Synonyms | DTXSID101037142, HY-N12979, CS-1099714, 1,4-Dimethyl-7-(1-methylethenyl)-octahydroazulene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2CC1 |
| Np Classifier Class | Aromadendrane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC[C@H]C5=C[C@@H]CC[C@H]7C))))C=C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | 1,4-dimethyl-7-(1-methylethenyl)-octahydroazulene is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 1,4-dimethyl-7-(1-methylethenyl)-octahydroazulene can be found in wild celery, which makes 1,4-dimethyl-7-(1-methylethenyl)-octahydroazulene a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3aR,4R,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=C2CCCC2CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUYRYUZIBGFLDD-AAVRWANBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.951 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.77 |
| Synonyms | 1,4-dimethyl,1,2,3,3a,4,5,6,7-octahydroazulene, 1,4-dimethyl-7-(1-methylethenyl)-octahydro-azulene, gamma gurjunene, gamma-gurjunene, gurjunene gamma-, gurjunene γ-, gurjunene, gamma, gurjunene.y., γ - gurjunene, γ-gurjunene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | 1,4-Dimethyl-7-(1-methylethenyl)-octahydroazulene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.3611134 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3/t11-,12-,13-,14-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C=C2[C@@H]1CC[C@H]2C)C(=C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
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