loading...| Preferred Name |
ingenol mebutate |
|
| Synonyms |
(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[E][10]annulen-6-yl (2Z)-2-methylbut-2-enoate mebutate d'ingenol mebutato de ingenol ingenol mebutate 3-Angeloylingenol Ingenol 3-angelate ingenoli mebutas 3-Ingenyl angelate PEP-005 Picato |
|
| Definitions |
A tetracyclic diterpenoid ester obtained by formal condensation of the carboxy group of (2Z)-2-methylbut-2-enoic (angelic) acid with the 3-hydroxy group of ingenol. Used for the topical treatment of actinic keratosis. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_66913 |
|
| charge |
0 |
|
| database_cross_reference |
PMID:22828167 PMID:22417254 Wikipedia:Ingenol_mebutate PMID:21375515 CAS:75567-37-2 PMID:22358305 PMID:19178487 PMID:21325841 PMID:22956883 PMID:22189786 PMID:22538622 Reaxys:6452385 KEGG:D09393 PMID:20546215 PMID:22055282 PMID:21386954 PMID:19467365 PMID:22202647 PMID:22618984 PMID:20725548 |
|
| definition |
A tetracyclic diterpenoid ester obtained by formal condensation of the carboxy group of (2Z)-2-methylbut-2-enoic (angelic) acid with the 3-hydroxy group of ingenol. Used for the topical treatment of actinic keratosis. |
|
| formula |
C25H34O6 |
|
| has functional parent | ||
| has role | ||
| has_exact_synonym |
(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[E][10]annulen-6-yl (2Z)-2-methylbut-2-enoate |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
mebutate d'ingenol mebutato de ingenol ingenol mebutate 3-Angeloylingenol Ingenol 3-angelate ingenoli mebutas 3-Ingenyl angelate PEP-005 Picato |
|
| has_RxCUI |
1242806 |
|
| id |
CHEBI:66913 |
|
| in_subset | ||
| 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 |
|
| inchikey |
VDJHFHXMUKFKET-UXMMOKKRSA-N |
|
| label |
ingenol mebutate |
|
| mass |
430.53390 |
|
| monoisotopicmass |
430.23554 |
|
| notation |
CHEBI:66913 |
|
| prefLabel |
ingenol mebutate |
|
| smiles |
[H][C@@]12C=C(CO)[C@@H](O)[C@]3(O)[C@@H](OC(=O)C(\C)=C/C)C(C)=C[C@]3([C@H](C)C[C@]3([H])[C@@]1([H])C3(C)C)C2=O |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_33308 |