EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID601235870

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID601235870


InChI Key	SMSMUZPFFJLROV-LARVYCNESA-N
Smiles	O=C1C=C4/C(C)(CC1)C5CCC3(C)C(CCC3C(=O)COC2OC(C(O)C(O)C2O)CO)C5CC4
InChI	InChI=1S/C27H40O8/c1-26-9-7-15(29)11-14(26)3-4-16-17-5-6-19(27(17,2)10-8-18(16)26)20(30)13-34-25-24(33)23(32)22(31)21(12-28)35-25/h11,16-19,21-25,28,31-33H,3-10,12-13H2,1-2H3/t16-,17-,18-,19+,21+,22+,23-,24+,25+,26-,27-/m0/s1

InChI Key

SMSMUZPFFJLROV-LARVYCNESA-N

Smiles

O=C1C=C4/C(C)(CC1)C5CCC3(C)C(CCC3C(=O)COC2OC(C(O)C(O)C2O)CO)C5CC4

InChI

InChI=1S/C27H40O8/c1-26-9-7-15(29)11-14(26)3-4-16-17-5-6-19(27(17,2)10-8-18(16)26)20(30)13-34-25-24(33)23(32)22(31)21(12-28)35-25/h11,16-19,21-25,28,31-33H,3-10,12-13H2,1-2H3/t16-,17-,18-,19+,21+,22+,23-,24+,25+,26-,27-/m0/s1

Property Name	Value
Molecular Formula	C27H40O8
Molecular Weight	492.27
AlogP	1.52
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	133.52
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C27H40O8

Molecular Weight

492.27

AlogP

1.52

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

133.52

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	4319-56-6
NORMAN SUSDAT
PubChem	630295
ChemSpider	21172036.0

Resources

Reference

CAS NUMBER

4319-56-6

NORMAN SUSDAT

PubChem

630295

ChemSpider

21172036.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

21-(Β-D-GLUCOPYRANOSYLOXY)PREGN-4-ENE-3,20-DIONE

Structure

Physicochemical Descriptors

Cross References