Isoaromadendrene
PubChem CID: 91752786
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| Compound Synonyms | Isoaromadendrene, 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa(e)azulene, 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene, Q67879934, 137175-80-5 |
|---|---|
| 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 | C1CC2CCCC2C2CC2C1 |
| Np Classifier Class | Aromadendrane sesquiterpenoids |
| Deep Smiles | CCCCCC5CCC3C)C))CC=C7 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCCC2C2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2C2CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHQUEBHATOOKPN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -5.267 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.322 |
| Synonyms | iso-aromadendrene, isoaromadendrene |
| Esol Class | Soluble |
| Functional Groups | CC=CC |
| Compound Name | Isoaromadendrene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 190.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8928459999999996 |
| Inchi | InChI=1S/C14H22/c1-9-7-8-10-5-4-6-11-13(12(9)10)14(11,2)3/h4-5,9-13H,6-8H2,1-3H3 |
| Smiles | CC1CCC2C1C3C(C3(C)C)CC=C2 |
| Nring | 3.0 |
| 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 Excavata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698337 - 2. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all