Cadala-1(10),3,8-triene
PubChem CID: 593889
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cadala-1(10),3,8-triene, 2,5-dimethyl-8-propan-2-yl-1,2,8,8a-tetrahydronaphthalene, 8-isopropyl-2,5-dimethyl-1,2,8,8a-tetrahydro-naphthalene, 8-Isopropyl-2,5-dimethyl-1,2,8,8a-tetrahydronaphthalene #, 916611-67-1 |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CCC=CC=CC)C=CCC6C%10))CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethyl-8-propan-2-yl-1,2,8,8a-tetrahydronaphthalene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22 |
| Scaffold Graph Node Bond Level | C1=CCC2CCC=CC2=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHOAKWKHPKLCNK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -4.546 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.072 |
| Synonyms | cadala-1(10) 3 8 triene, cadala-1(10),3,8-triene |
| Esol Class | Soluble |
| Functional Groups | CC=CC1=C(C)C=CCC1 |
| Compound Name | Cadala-1(10),3,8-triene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 202.33 |
| 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 | -3.7060142000000003 |
| Inchi | InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-8,10-11,13,15H,9H2,1-4H3 |
| Smiles | CC1CC2C(C=CC(=C2C=C1)C)C(C)C |
| Nring | 6.0 |
| 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 Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cymbopogon Jwarancusa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1509023