EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40185244

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40185244


InChI Key	SUJDKANSELPHHZ-YGZHYJPASA-N
Smiles	CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(OC(=O)c1ccccc1)C(=O)CO
InChI	InChI=1S/C28H32O6/c1-26-12-10-19(30)14-18(26)8-9-20-21-11-13-28(23(32)16-29,27(21,2)15-22(31)24(20)26)34-25(33)17-6-4-3-5-7-17/h3-7,10,12,14,20-22,24,29,31H,8-9,11,13,15-16H2,1-2H3/t20-,21+,22+,24-,26-,27-,28+/m0/s1

InChI Key

SUJDKANSELPHHZ-YGZHYJPASA-N

Smiles

CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(OC(=O)c1ccccc1)C(=O)CO

InChI

InChI=1S/C28H32O6/c1-26-12-10-19(30)14-18(26)8-9-20-21-11-13-28(23(32)16-29,27(21,2)15-22(31)24(20)26)34-25(33)17-6-4-3-5-7-17/h3-7,10,12,14,20-22,24,29,31H,8-9,11,13,15-16H2,1-2H3/t20-,21+,22+,24-,26-,27-,28+/m0/s1

Property Name	Value
Molecular Formula	C28H32O6
Molecular Weight	464.22
AlogP	3.42
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	100.9
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H32O6

Molecular Weight

464.22

AlogP

3.42

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

100.9

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	31311-74-7
NORMAN SUSDAT
PubChem	13633152
ChemSpider	21229727.0

Resources

Reference

CAS NUMBER

31311-74-7

NORMAN SUSDAT

PubChem

13633152

ChemSpider

21229727.0

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 17-BENZOATE

Structure

Physicochemical Descriptors

Cross References