2-Butenoic acid, 3-methyl-, (1aR,5R,6R,6aS,9aS,10R,10aR)-dodecahydro-6-hydroxy-1a,5-dimethyl-9-methylene-8-oxooxireno(4,5)cyclodeca(1,2-b)furan-10-yl ester
PubChem CID: 14021258
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Blumealactone B, 111545-47-2, 2-Butenoic acid, 3-methyl-, (1aR,5R,6R,6aS,9aS,10R,10aR)-dodecahydro-6-hydroxy-1a,5-dimethyl-9-methylene-8-oxooxireno[4,5]cyclodeca[1,2-b]furan-10-yl ester, 2-Butenoic acid, 3-methyl-, (1aR,5R,6R,6aS,9aS,10R,10aR)-dodecahydro-6-hydroxy-1a,5-dimethyl-9-methylene-8-oxooxireno(4,5)cyclodeca(1,2-b)furan-10-yl ester, (-)-Blumealactone B, CHEBI:175670, DTXSID901099986, (10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) 3-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 | CC=CC=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 B is found in tea. |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCC3OC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | fooddb_chem_all;hmdb_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) 3-methylbut-2-enoate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCCCCC3OC3CC12 |
| Inchi Key | UMHQHFHQQZZQGN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | (-)-Blumealactone B, Blumealactone B, (-)-Blumealactone b, 10-Hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradecan-2-yl 3-methylbut-2-enoic acid, blumealactone b |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC1OC1(C)C, CO, COC(=O)C=C(C)C |
| Compound Name | 2-Butenoic acid, 3-methyl-, (1aR,5R,6R,6aS,9aS,10R,10aR)-dodecahydro-6-hydroxy-1a,5-dimethyl-9-methylene-8-oxooxireno(4,5)cyclodeca(1,2-b)furan-10-yl ester |
| Kingdom | Organic compounds |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O6/c1-10(2)9-13(21)24-17-14-12(4)19(23)25-16(14)15(22)11(3)7-6-8-20(5)18(17)26-20/h9,11,14-18,22H,4,6-8H2,1-3,5H3 |
| Smiles | CC1CCCC2(C(O2)C(C3C(C1O)OC(=O)C3=C)OC(=O)C=C(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Terpene lactones |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Blumea Balsamifera (Plant) Rel Props:Reference:ISBN:9788172362089