Zingiberene
PubChem CID: 92776
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| Compound Synonyms | Zingiberene, 495-60-3, a-zingiberene, Zingiberene from ginger, alpha-Zingiberene, .alpha.-Sesquiphellandrene, UNII-8XOC63EI5F, (5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene, 8XOC63EI5F, (-)-alpha-zingiberene, (-)-Zingiberene, EINECS 207-804-2, CHEBI:10115, DTXSID00197808, l-Zingiberene, (5R)-5-[(1S)-1,5-dimethyl-4-hexenyl]-2-methyl-1,3-cyclohexadiene, (R)-2-Methyl-5-((S)-6-methylhept-5-en-2-yl)cyclohexa-1,3-diene, 1,3-CYCLOHEXADIENE, 5-((1S)-1,5-DIMETHYL-4-HEXEN-1-YL)-2-METHYL-, (5R)-, [S-(R*,S*)]-5-(1,5-dimethylhexen-4-yl)-2-methyl-1,3-cyclohexa-1,3-diene, 1,3-Cyclohexadiene, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, (S-(R*,S*))-, (5R)-2-methyl-5-((2S)-6-methylhept-5-en-2-yl)cyclohexa-1,3-diene, (5R)-5-((1S)-1,5-Dimethyl-4-hexenyl)-2-methyl-1,3-cyclohexadiene, (S-(R*,S*))-5-(1,5-Dimethylhexen-4-yl)-2-methyl-1,3-cyclohexa-1,3-diene, (-)-a-Zingiberene, (-)-Zingiberene, l-Zingiberene, -Zingiberene, ALPHA-SESQUIPHELLANDRENE, DTXCID20120299, 1,3-Cyclohexadiene, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, [S-(R*,S*)]-, 1,3-Cyclohexadiene, 5-[(1S)-1,5-dimethyl-4-hexenyl]-2-methyl-, (5R)-, AKOS028112427, LMPR0103060002, DA-79112, FZ164764, HY-14618, MS-23112, CS-0003477, NS00022237, C09750, G13993, Q4117486, (5r)-2-methyl-5-[(2s)-6-methylhept-5-en-2yl] cyclohexa-1,3-diene, 207-804-2 |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@@H][C@H]CC=CC=C6))C)))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKOXKGNSUHTUBV-LSDHHAIUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -5.066 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.712 |
| Synonyms | *zingiberene, zingiberene, α-zingiberene |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CCCC=C1, CC=C(C)C |
| Compound Name | Zingiberene |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.100113399999999 |
| Inchi | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1 |
| Smiles | CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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