(-)-Dehydroaromadendrene
PubChem CID: 526687
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| Compound Synonyms | (-)-Dehydroaromadendrene, OXBYVYGWWRTWMD-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 | CC1CCC2CC2C2CCCC12 |
| Np Classifier Class | Aromadendrane sesquiterpenoids |
| Deep Smiles | CCCCCC5CCC3C)C))C=CC7=C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC2C2CCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,7-trimethyl-4-methylidene-4a,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22 |
| Scaffold Graph Node Bond Level | C=C1C=CC2CC2C2CCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXBYVYGWWRTWMD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.331 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.291 |
| Synonyms | dehydroaromadendrane |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C=CC |
| Compound Name | (-)-Dehydroaromadendrene |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9232141999999994 |
| Inchi | InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,8,10-14H,1,5,7H2,2-4H3 |
| Smiles | CC1CCC2C1C3C(C3(C)C)C=CC2=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 Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712264 - 4. Outgoing r'ship
FOUND_INto/from Dorema Ammoniacum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977572 - 5. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643819 - 6. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all