Aristolene
PubChem CID: 530421
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| Compound Synonyms | Aristolene, Aristol-9-ene, (-)-Aristolene, 1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene, 1,1,7,7a-tetramethyl-1H,1aH,2H,4H,5H,6H,7H,7aH,7bH-cyclopropa[a]naphthalene, (-)-9-Aristolene, Aristolen, 1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa(a)naphthalene, 1,1,7,7a-tetramethyl-1H,1aH,2H,4H,5H,6H,7H,7aH,7bH-cyclopropa(a)naphthalene, Aristol-9-ene #, CHEBI:167397, NS00113979, Q67879695 |
|---|---|
| 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 | C1CCC2C(C1)CCC1CC12 |
| Np Classifier Class | Aristolane sesquiterpenoids |
| Deep Smiles | CCCCCC=CCCCC%106C))C3C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of calarene from sweet flag oil. Aristolene is found in herbs and spices and root vegetables. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOBXOZMHEKILEY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.574 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.273 |
| Synonyms | (-)-9-Aristolene, (-)-aristolene, Aristol-9-ene, Aristolen, Aristolene, (-)-Aristolene, (-)-aristolene, aristol-9-ene, aristolen, aristolene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | Aristolene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.0428134 |
| Inchi | InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h8,10,12-13H,5-7,9H2,1-4H3 |
| Smiles | CC1CCCC2=CCC3C(C12C)C3(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aristolane sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
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