Ingenol mebutate
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
Molecular Identity
Ingenol mebutate
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
PubChem CID: 6918670
Ingenol mebutate is 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. It has a role as an antineoplastic agent. It is a carboxylic ester, a cyclic terpene ketone and a tetracyclic diterpenoid. It is functionally related to an angelic acid and an ingenol.
2D Structure
Properties
C25H34O6
Molecular Formula
430.50
Molecular Weight
g/mol
430.2355
Exact Mass
Da
2
XLogP
Drug-like (Lipinski: < 5)
104
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
6
H-Bond Acceptors
926
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Ingenol mebutateIngenol 3-angelateIngenol-3-angelate3-Ingenyl angelate3-Angeloylingenol75567-37-2PEP-005PEP005PEP 005mebutate d'ingenolmebutato de ingenolEuphorbia factor H1Euphorbia factor An1ingenoli mebutas7686S50JAH
Data from PubChem (NCBI)
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