EcoDrugPlus


Synonyms	Icaritin SGN-162 SGN162
Status
Molecule Category	Free-form
UNII	UFE666UELY
EPA CompTox	DTXSID00152154

Synonyms

Icaritin

SGN-162

SGN162

Status

Molecule Category

Free-form

UNII

UFE666UELY

EPA CompTox

DTXSID00152154


InChI Key	TUUXBSASAQJECY-UHFFFAOYSA-N
Smiles	COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1
InChI	InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3

InChI Key

TUUXBSASAQJECY-UHFFFAOYSA-N

Smiles

COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1

InChI

InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3

Property Name	Value
Molecular Formula	C21H20O6
Molecular Weight	368.39
AlogP	4.09
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	100.13
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H20O6

Molecular Weight

368.39

AlogP

4.09

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

100.13

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

27.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Primary active transporter ATP-binding cassette ABCB subfamily	-	-	-	-	41.9-41.9

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Transporter Primary active transporter ATP-binding cassette ABCB subfamily

41.9-41.9

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	41.9-41.9

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

41.9-41.9

Resources	Reference
ChEMBL	CHEMBL498485
DrugBank	DB12672
FDA SRS	UFE666UELY
Human Metabolome Database	HMDB0139407
PubChem	5318980
SureChEMBL	SCHEMBL4223542
ZINC	ZINC000014762797

Resources

Reference

ChEMBL

CHEMBL498485

DrugBank

DB12672

FDA SRS

UFE666UELY

Human Metabolome Database

PubChem

SureChEMBL

ZINC

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

ICARITIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References