(3-Hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-2-yl) acetate
PubChem CID: 101656880
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCCC34CCC(CC3)C24)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=O)OCC)CO)CCCCC7OOC5C=C6))C))))))OC=O)C5=C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC13CCC(OO1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-2-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H20O7 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCCC13C=CC(OO1)C23 |
| Inchi Key | GWCCKOPANXZXHK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isoapressin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC=CC, CO, COC(C)=O, COOC |
| Compound Name | (3-Hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-2-yl) acetate |
| Exact Mass | 336.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 336.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H20O7/c1-8-10-7-11(19)16(4,22-9(2)18)17-6-5-15(3,23-24-17)13(17)12(10)21-14(8)20/h5-6,10-13,19H,1,7H2,2-4H3 |
| Smiles | CC(=O)OC1(C(CC2C(C3C14C=CC3(OO4)C)OC(=O)C2=C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:ISBN:9788172362089