EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10234990

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10234990


InChI Key	WNYLPFCKNQAAMB-OWUXUVPTSA-N
Smiles	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO
InChI	InChI=1S/C22H30O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-17,19,23,25,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19+,20-,21+,22-/m1/s1

InChI Key

WNYLPFCKNQAAMB-OWUXUVPTSA-N

Smiles

CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO

InChI

InChI=1S/C22H30O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-17,19,23,25,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19+,20-,21+,22-/m1/s1

Property Name	Value
Molecular Formula	C22H30O5
Molecular Weight	374.21
AlogP	1.8
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	94.83
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H30O5

Molecular Weight

374.21

AlogP

1.8

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

94.83

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	85700-75-0
NORMAN SUSDAT
PubChem	10959713
ChemSpider	9134929.0

Resources

Reference

CAS NUMBER

85700-75-0

NORMAN SUSDAT

PubChem

10959713

ChemSpider

9134929.0

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

11ALPHA,17,21-TRIHYDROXY-16BETA-METHYLPREGNA-1,4-DIENE-3,20-DIONE

Structure

Physicochemical Descriptors

Cross References