EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3745QN167A

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3745QN167A


InChI Key	LIAPJIQUUKLLDZ-UHFFFAOYSA-N
Smiles	OC1=CC=C(C=C1)CCC(O)C=2C(OC)=C3C=COC3=C(OC)C2OCCN4CCCCC4
InChI	InChI=1/C26H33NO6/c1-30-23-20-12-16-32-24(20)26(31-2)25(33-17-15-27-13-4-3-5-14-27)22(23)21(29)11-8-18-6-9-19(28)10-7-18/h6-7,9-10,12,16,21,28-29H,3-5,8,11,13-15,17H2,1-2H3

InChI Key

LIAPJIQUUKLLDZ-UHFFFAOYSA-N

Smiles

OC1=CC=C(C=C1)CCC(O)C=2C(OC)=C3C=COC3=C(OC)C2OCCN4CCCCC4

InChI

InChI=1/C26H33NO6/c1-30-23-20-12-16-32-24(20)26(31-2)25(33-17-15-27-13-4-3-5-14-27)22(23)21(29)11-8-18-6-9-19(28)10-7-18/h6-7,9-10,12,16,21,28-29H,3-5,8,11,13-15,17H2,1-2H3

Property Name	Value
Molecular Formula	C26H33NO6
Molecular Weight	455.23
AlogP	4.69
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	84.53
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H33NO6

Molecular Weight

455.23

AlogP

4.69

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

84.53

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	40680-87-3
NORMAN SUSDAT
FDA SRS	3745QN167A
PubChem	38596

Resources

Reference

CAS NUMBER

40680-87-3

NORMAN SUSDAT

FDA SRS

3745QN167A

PubChem

38596

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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