3,7-Guaiadiene
PubChem CID: 91747903
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| Compound Synonyms | 3,7-guaiadiene, YOIKPWLIIDGZLM-UHFFFAOYSA-N |
|---|---|
| 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 | Cadinane sesquiterpenoids, Guaiane sesquiterpenoids |
| Deep Smiles | CC=CCCC5CC=CCC7C))))CC)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 | 293.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-dimethyl-5-propan-2-yl-1,3a,4,7,8,8a-hexahydroazulene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCC2C=CCC2CC1 |
| Inchi Key | YOIKPWLIIDGZLM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3,7-guaiadiene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | 3,7-Guaiadiene |
| 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 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h6-7,10-11,14-15H,5,8-9H2,1-4H3 |
| Smiles | CC1CC=C(CC2C1CC=C2C)C(C)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 Acinos Alpinus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<55::aid-ffj784>3.0.co;2-q - 2. Outgoing r'ship
FOUND_INto/from Corallocarpus Epigaeus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700808 - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Wightii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958563