Isodaucene
PubChem CID: 73809332
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| Compound Synonyms | Isodaucene, Carota-4(5),11(12)-diene, (3S,3aS,8aR)-6,8a-Dimethyl-3-(prop-1-en-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene, Azulene, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethenyl)-, (1S,3aR,8aS)-, Azulene, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethenyl)-, [1S-(1.alpha.,3a.alpha.,8a.beta.)]-, (+)-Dauca-8,11-diene, Q67879952, 6,8a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene, 142878-08-8, Azulene, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethenyl)-, (1S-(1alpha,3aalpha,8abeta))- |
|---|---|
| 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 | Daucane sesquiterpenoids, Isodaucane sesquiterpenoids |
| Deep Smiles | CC=CCCCCC7))CCC5))C=C)C))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCC2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLNLRKHTQIXWHM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.679 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.432 |
| Synonyms | isodaucene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | Isodaucene |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.2666134 |
| Inchi | InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,13-14H,1,5-6,8-10H2,2-4H3 |
| Smiles | CC1=CCC2(CCC(C2CC1)C(=C)C)C |
| 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 Clausena Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10644003 - 2. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1435426 - 3. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all