Ingenol-3-angelate
Ingenol-3-angelate Structure
Systematic / IUPAC Name: (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0~1,5~ 0~10,12~]pentadeca-2,7-dien-4-yl (2Z)-2-methyl-2-butenoate
ID: Reference6129
Other Names:
3-Angeloylingenol;
3-Ingenyl angelate;
I3A;
Ingenol mebutate;
2-Butenoic acid, 2-methyl-, (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[E]cyclodecen-6-yl ester, (2Z)-
; more
Formula: C25H34O6
Class: Endogenous Metabolites
Spectral Data
Ingenol-3-angelate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Elite |
| No. of Spectral Trees | 1 |
| No. of Spectra | 2892 |
| Tandem Spectra | MS1, MS2, MS3, MS4, MS5 |
| Ionization Methods | NSI |
| Analyzers | IT; FT |
| Last Modification | 11/29/2016 1:36:20 PM |
Identificators
| InChI | InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1 |
| InChI Key | VDJHFHXMUKFKET-WDUFCVPESA-N |
| Canonical SMILES | CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C |
| CAS | 75567372 |
| Splash | |
| Other Names |
3-Angeloylingenol; 3-Ingenyl angelate; I3A; Ingenol mebutate; 2-Butenoic acid, 2-methyl-, (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[E]cyclodecen-6-yl ester, (2Z)-; Picato; PEP005 |
In Other Databases
| KEGG | D09393 |
| PubChem | 6918670 |
| ChemSpider | 21171549 |
| Wikipedia | Ingenol mebutate |
| ChEMBL | CHEMBL1863513 |