EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30192866

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30192866


InChI Key	XOWYKRJPTXTGHW-FZNHGJLXSA-N
Smiles	CCCCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
InChI	InChI=1S/C26H36O6/c1-4-5-6-22(30)32-15-21(29)26(31)12-10-19-18-8-7-16-13-17(27)9-11-24(16,2)23(18)20(28)14-25(19,26)3/h9,11,13,18-20,23,28,31H,4-8,10,12,14-15H2,1-3H3/t18-,19+,20+,23-,24+,25+,26+/m1/s1

InChI Key

XOWYKRJPTXTGHW-FZNHGJLXSA-N

Smiles

CCCCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C

InChI

InChI=1S/C26H36O6/c1-4-5-6-22(30)32-15-21(29)26(31)12-10-19-18-8-7-16-13-17(27)9-11-24(16,2)23(18)20(28)14-25(19,26)3/h9,11,13,18-20,23,28,31H,4-8,10,12,14-15H2,1-3H3/t18-,19+,20+,23-,24+,25+,26+/m1/s1

Property Name	Value
Molecular Formula	C26H36O6
Molecular Weight	444.25
AlogP	3.3
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	100.9
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H36O6

Molecular Weight

444.25

AlogP

3.3

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

100.9

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	39791-31-6
NORMAN SUSDAT
PubChem	56842309
ChemSpider	21230206.0

Resources

Reference

CAS NUMBER

39791-31-6

NORMAN SUSDAT

PubChem

56842309

ChemSpider

21230206.0

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

11BETA,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-VALERATE

Structure

Physicochemical Descriptors

Cross References