Methyl eremophila-1(10),11(13)-dien-12-oate
PubChem CID: 91747777
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| Compound Synonyms | VCDRMAJPDHYODA-NORZTCDRSA-N, Methyl eremophila-1(10),11(13)-dien-12-oate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | COC=O)C=C)[C@@H]CCC=CCC[C@@H][C@]6C%10)C))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H24O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CCC1 |
| Inchi Key | VCDRMAJPDHYODA-NORZTCDRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | methyl eremophila-1(10),11(13)-dien-12-oate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)OC, CC=C(C)C |
| Compound Name | Methyl eremophila-1(10),11(13)-dien-12-oate |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| 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/C16H24O2/c1-11-6-5-7-14-9-8-13(10-16(11,14)3)12(2)15(17)18-4/h7,11,13H,2,5-6,8-10H2,1,3-4H3/t11-,13+,16+/m0/s1 |
| Smiles | C[C@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C(=O)OC)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 Artemisia Roxburghiana (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199801/02)13:1<40::aid-ffj688>3.0.co;2-z