(-)-Elema-1,3,11(13)-trien-12-al
PubChem CID: 11651448
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| Compound Synonyms | SCHEMBL14215827, DJZHNAGRSWMVPA-QLFBSQMISA-N, (-)-Elema-1,3,11(13)-trien-12-al |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | O=CC=C)[C@@H]CC[C@@][C@@H]C6)C=C)C)))C)C=C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | DJZHNAGRSWMVPA-QLFBSQMISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (-)elema-1,3,11(13)-trien-12-al, (–)-elema-1,3,11(13)-trien-12-al |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C(C)C=O, C=CC |
| Compound Name | (-)-Elema-1,3,11(13)-trien-12-al |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-6-15(5)8-7-13(12(4)10-16)9-14(15)11(2)3/h6,10,13-14H,1-2,4,7-9H2,3,5H3/t13-,14+,15-/m1/s1 |
| Smiles | CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(=C)C=O |
| 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 Saussurea Costus (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1940