EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UD9474U6RM

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UD9474U6RM


InChI Key	LKWPNJGNAHHUDE-UHFFFAOYSA-N
Smiles	COc1c(O)c2C=C3C=CC(=O)C(C)(C)C3=CC(=O)c2cc1C(C)C
InChI	InChI=1S/C21H22O4/c1-11(2)13-9-14-15(19(24)20(13)25-5)8-12-6-7-18(23)21(3,4)16(12)10-17(14)22/h6-11,24H,1-5H3

InChI Key

LKWPNJGNAHHUDE-UHFFFAOYSA-N

Smiles

COc1c(O)c2C=C3C=CC(=O)C(C)(C)C3=CC(=O)c2cc1C(C)C

InChI

InChI=1S/C21H22O4/c1-11(2)13-9-14-15(19(24)20(13)25-5)8-12-6-7-18(23)21(3,4)16(12)10-17(14)22/h6-11,24H,1-5H3

Property Name	Value
Molecular Formula	C21H22O4
Molecular Weight	338.15
AlogP	3.91
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.6
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H22O4

Molecular Weight

338.15

AlogP

3.91

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.6

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	110300-76-0
NORMAN SUSDAT
FDA SRS	UD9474U6RM

Resources

Reference

CAS NUMBER

110300-76-0

NORMAN SUSDAT

FDA SRS

UD9474U6RM

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

TAXAMAIRIN A

Structure

Physicochemical Descriptors

Cross References