7-Epizingiberene
PubChem CID: 21729595
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| Compound Synonyms | 7-epizingiberene, 7-epi-zingiberene, (-)-(4S,7R)-7-epizingiberene, (-)-(4S,7R)-7-epi-zingiberene, CHEBI:71688, (5R)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene, 7-epi zingiberene, KKOXKGNSUHTUBV-HUUCEWRRSA-N, C20486, Q27139812 |
|---|---|
| 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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene |
| 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 |
| Inchi Key | KKOXKGNSUHTUBV-HUUCEWRRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 7-zingiberene |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CCCC=C1, CC=C(C)C |
| Compound Name | 7-Epizingiberene |
| 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 |
| 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-/m1/s1 |
| Smiles | CC1=CC[C@@H](C=C1)[C@H](C)CCC=C(C)C |
| 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 Curcuma Zedoaria (Plant) Rel Props:Reference:ISBN:9788171360536