(7-Hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl) 2-methylbut-2-enoate
PubChem CID: 286759
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCCC3CC4CC4C32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=CC=O)OCC=CCCCC5CCC%10O))C=C)C=O)O5))))))O3)C)))))C)))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC1CC3OC3C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl) 2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC=C1CC3OC3C12 |
| Inchi Key | ISXKHMGADCEXKD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | subacaulin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=C(C)C, CC1OC1(C)C, CC=C(C)C(=O)OC, CO |
| Compound Name | (7-Hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl) 2-methylbut-2-enoate |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O6/c1-6-8(2)18(22)24-16-9(3)11-7-12-20(5,26-12)14(11)17-13(15(16)21)10(4)19(23)25-17/h6,12-17,21H,4,7H2,1-3,5H3 |
| Smiles | CC=C(C)C(=O)OC1C(C2C(C3C(=C1C)CC4C3(O4)C)OC(=O)C2=C)O |
| 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 Blainvillea Acmella (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042138