Blumealactone A
PubChem CID: 14021255
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| Compound Synonyms | Blumealactone A, (-)-Blumealactone A, CHEBI:175668, (10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) (E)-2-methylbut-2-enoate |
|---|---|
| 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 | CC1CC2CCCCCC3CC3CC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)OCCCOC=O)C5=C))))CO)CC)CCCCC%10O3))C))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Blumea balsamifera (sambong). Blumealactone A is found in tea. |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCC3OC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCCCCC3OC3CC12 |
| Inchi Key | ZMXFZZOCUKHAFO-UXBLZVDNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (-)-Blumealactone A, Blumealactone A, blumealactone a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, C=C1CCOC1=O, CC1OC1(C)C, CO |
| Compound Name | Blumealactone A |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| 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/C20H28O6/c1-6-10(2)18(22)25-16-13-12(4)19(23)24-15(13)14(21)11(3)8-7-9-20(5)17(16)26-20/h6,11,13-17,21H,4,7-9H2,1-3,5H3/b10-6+ |
| Smiles | C/C=C(\C)/C(=O)OC1C2C(C(C(CCCC3(C1O3)C)C)O)OC(=O)C2=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Blumea Balsamifera (Plant) Rel Props:Reference:ISBN:9788172362089