EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7W0QT89YCD

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7W0QT89YCD


InChI Key	WYYRXLABEPJODI-MNZGCLKASA-N
Smiles	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(Cc3ccc(OC(C)=O)cc3)c4ccccc4
InChI	InChI=1S/C25H29NO4/c1-17(27)29-22-12-8-18(9-13-22)14-24(19-6-4-3-5-7-19)25(28)30-23-15-20-10-11-21(16-23)26(20)2/h3-9,12-13,20-21,23-24H,10-11,14-16H2,1-2H3/t20-,21+,23?,24?

InChI Key

WYYRXLABEPJODI-MNZGCLKASA-N

Smiles

CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(Cc3ccc(OC(C)=O)cc3)c4ccccc4

InChI

InChI=1S/C25H29NO4/c1-17(27)29-22-12-8-18(9-13-22)14-24(19-6-4-3-5-7-19)25(28)30-23-15-20-10-11-21(16-23)26(20)2/h3-9,12-13,20-21,23-24H,10-11,14-16H2,1-2H3/t20-,21+,23?,24?

Property Name	Value
Molecular Formula	C25H29N1O4
Molecular Weight	407.21
AlogP	4.11
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	55.84
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C25H29N1O4

Molecular Weight

407.21

AlogP

4.11

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

55.84

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	15790-02-0
NORMAN SUSDAT
FDA SRS	7W0QT89YCD

Resources

Reference

CAS NUMBER

15790-02-0

NORMAN SUSDAT

FDA SRS

7W0QT89YCD

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

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Structure

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