beta-Cadinene
PubChem CID: 10657
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| Compound Synonyms | BETA-CADINENE, Cadina-3,9-diene, Cadine-3,9-diene, 523-47-7, NCI-C56008, .beta.-Cadinene, beta-Cadinene, (-)-, (-)-beta-Cadinene, CCRIS 5894, HSDB 4355, Z07LA0GY4J, NSC 46152, CHEBI:27723, CADINENE, BETA-, (-)-.beta.-Cadinene, NSC-46152, .beta.-Cadinene, (-)-, BETA-CADINENE [HSDB], .BETA.-CADINENE [MI], DTXSID0024713, NSC46152, (1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene, Naphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S,4aR,8aS)-, Naphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-(1alpha,4abeta,8aalpha))-, b-cadinene, Naphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, [1S-(1.alpha.,4a.beta.,8a.alpha.)]-, UNII-Z07LA0GY4J, Cadina3,9diene, Cadine3,9diene, betaCadinene, (), NAPHTHALENE, 1,2,4A,5,8,8A-HEXAHYDRO-4,7-DIMETHYL-1-(1-METHYLETHYL)-, (1S-(1ALPHA,4ABETA,8A.ALPHA)).-, NAPHTHALENE, 1,2,4A,5,8,8A-HEXAHYDRO-4,7-DIMETHYL-1-(1-METHYLETHYL)-, [1S-(1ALPHA,4ABETA,8A.ALPHA]).-, (+)-beta-cadinene, 3,9-CADINADIENE, C09625, Cadina-3,9-diene (8CI), DTXCID304713, CHEMBL3120653, USDOQCCMRDNVAH-KKUMJFAQSA-N, LMPR0103330003, NS00094606, Q27103285, Naphthalene,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S,4aR,8aS)-1-isopropyl-4,7-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalene, (1S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene, 1-Isopropyl-4,7-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-, [1S-(1.alpha.,4a.beta.,8a.alpha.)]-, NAPHTHALENE, 1,2,4A,5,8,8A-HEXAHYDRO-4,7-DIMETHYL-1-(1-METHYLETHYL)-(1S-(1ALPHA,4BETA,8ALPHA))-, Naphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-(1alpha,4abeta,8aalpha))-(9CI), Naphthalene, 1,2,4a,5,8,8ahexahydro4,7dimethyl1(1methylethyl), (1S(1alpha,4abeta,8aalpha)), Naphthalene,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, [1S-(1.alpha.,4a.beta.,8a.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=CC[C@@H][C@@H]C6)[C@@H]CC=C6C))))CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2CC=CCC2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USDOQCCMRDNVAH-KKUMJFAQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 1.0 |
| Synonyms | (-)-beta-Cadinene, (1S,4AR,8as)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene, (-)-b-Cadinene, (-)-Β-cadinene, b-Cadinene, Β-cadinene, Cadina-3,9-diene, beta-Cadinene, (-)-cadinene, /3-cadinene, beta-cadinene, cadina-3,9-dinene, cadina-39-diene, cadinene, beta, ß-cadinene, β- cadinene, β-cadin ene, β-cadinene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | beta-Cadinene |
| 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 | -3.5610133999999998 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C |
| 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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