Aromadendrene, dehydro-
PubChem CID: 589433
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| Compound Synonyms | Aromadendrene, dehydro-, CHEBI:167346, WILLVGWOOMVDNT-UHFFFAOYSA-N, 1,1,7-trimethyl-4-methylidene-2,3,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulene, 1,1,7-Trimethyl-4-methylene-1a,2,3,4,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulene # |
|---|---|
| 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 | CC1CCC2CC2C2CCCC12 |
| Np Classifier Class | Aromadendrane sesquiterpenoids |
| Deep Smiles | CCCC=CC5CCC3C)C))CCC7=C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | CC1CCC2CC2C2CCCC12 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,7-trimethyl-4-methylidene-2,3,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC2C2CCC=C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WILLVGWOOMVDNT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.739 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.257 |
| Synonyms | aromadendrene, dehydro- |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(C)=CC |
| Compound Name | Aromadendrene, dehydro- |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5956141999999995 |
| Inchi | InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,10,12-14H,1,5-6,8H2,2-4H3 |
| Smiles | CC1CC=C2C1C3C(C3(C)C)CCC2=C |
| 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 Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152