EcoDrugPlus


Synonyms	Ingenol
Status
Molecule Category	Free-form
UNII	IC77UZI9G8
EPA CompTox	DTXSID10952602


InChI Key	VEBVPUXQAPLADL-POYOOMFHSA-N
Smiles	CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChI	InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1

Property Name	Value
Molecular Formula	C20H28O5
Molecular Weight	348.44
AlogP	0.82
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	97.99
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	25.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	-	-	-	-4.51--1.75

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Electrophorus electricus	-	-	-	-
Equus caballus	-	-	-	-

Resources	Reference
CAS NUMBER	30220-46-3
ChEBI	5922
ChEMBL	CHEMBL2165402
FDA SRS	IC77UZI9G8
KEGG	C09112
PubChem	442042
SureChEMBL	SCHEMBL317087
ZINC	ZINC000027652832

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

INGENOL

Structure

Physicochemical Descriptors

Pharmacology

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