EcoDrugPlus


Synonyms	(+)-secoisolariciresinol Secoisolariciresinol
Status
Molecule Category	Free-form
UNII	M8QRJ7JEJH
EPA CompTox	DTXSID50183615


InChI Key	PUETUDUXMCLALY-HOTGVXAUSA-N
Smiles	COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
InChI	InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

Property Name	Value
Molecular Formula	C20H26O6
Molecular Weight	362.42
AlogP	2.12
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	99.38
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	26.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Lactuca sativa	-	-	-	-	50
Mus musculus	-	-	-	-	-12.5-6.5

Resources	Reference
ChEBI	65004
ChEMBL	CHEMBL368347
DrugBank	DB12179
FDA SRS	M8QRJ7JEJH
Human Metabolome Database	HMDB0013692
KEGG	C18167
PDB	GO6
SureChEMBL	SCHEMBL12427083
ZINC	ZINC000002020114

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

(+)-SECOISOLARICIRESINOL

Structure

Physicochemical Descriptors

Pharmacology

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