Cadina-1,4-diene
PubChem CID: 6427091
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| Compound Synonyms | Cadina-1,4-diene, Cadina-1,4-diene, cis, Cadina-1(2),4-diene, JUQGWBAOQUBVFP-OPFPJEHXSA-N, (1S,4S,4aR)-4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7-hexahydronaphthalene, 4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7-hexahydronaphthalene-, [1S-(1.alpha.,4.alpha.,4a.alpha.)]-, Naphthalene, 1,2,3,4,4a,7-hexahydro-1,6-dimethyl-4-(1-methylethyl)-, [1S-(1.alpha.,4.alpha.,4a.alpha.)]- |
|---|---|
| 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 | CC=CCC=CC6))[C@@H]C)CCC6CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Cadina-1,4-diene can be found in allspice, cloves, lemon balm, and rosemary, which makes cadina-1,4-diene a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUQGWBAOQUBVFP-OPFPJEHXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.537 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.331 |
| Synonyms | Cubenene, (cadin-1,4-diene), cadina- 1 ,4-diene, cadina-1,4-diene, cadina-1,4-diene*, cadina-1-4-diene, cadinα- 1.4-diene, cadinα-1,4-diene*, cis-cadine-1,4-diene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | Cadina-1,4-diene |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8508134 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13?,15?/m0/s1 |
| Smiles | C[C@H]1CCC(C2C1=CCC(=C2)C)C(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
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