Eremophila-1(10),6-dien-12-al
PubChem CID: 6428378
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| Compound Synonyms | Eremophila-1(10),6-dien-12-al, (Z)-Eremophila-1(10),7(11)-dien-12-al, NRWGBVWLFAHFHR-KWCHVYNWSA-N |
|---|---|
| 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 | CC1CCCC2CCCCC12 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | O=CCC=CCC[C@]C6)C)C=C)CCC6)))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(8aR)-8a-methyl-8-methylidene-1,4,4a,5,6,7-hexahydronaphthalen-2-yl]propanal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC=CCC12 |
| Inchi Key | NRWGBVWLFAHFHR-KWCHVYNWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | eremophila-1(10),6-dien-12-al |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CC=O |
| Compound Name | Eremophila-1(10),6-dien-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/c1-11(10-16)13-7-8-14-6-4-5-12(2)15(14,3)9-13/h7,10-11,14H,2,4-6,8-9H2,1,3H3/t11?,14?,15-/m0/s1 |
| Smiles | CC(C=O)C1=CCC2CCCC(=C)[C@@]2(C1)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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699129