EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00192858

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00192858


InChI Key	IBKVCXOXJXABNY-SCKJBXJSSA-N
Smiles	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC2(C)C1(O)C(=O)COC(=O)c1ccccc1
InChI	InChI=1S/C29H32O5/c1-18-15-24-22-10-9-20-16-21(30)11-13-27(20,2)23(22)12-14-28(24,3)29(18,33)25(31)17-34-26(32)19-7-5-4-6-8-19/h4-8,11-13,16,18,22,24,33H,9-10,14-15,17H2,1-3H3/t18-,22-,24-,27+,28-,29-/m1/s1

InChI Key

IBKVCXOXJXABNY-SCKJBXJSSA-N

Smiles

CC1CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC2(C)C1(O)C(=O)COC(=O)c1ccccc1

InChI

InChI=1S/C29H32O5/c1-18-15-24-22-10-9-20-16-21(30)11-13-27(20,2)23(22)12-14-28(24,3)29(18,33)25(31)17-34-26(32)19-7-5-4-6-8-19/h4-8,11-13,16,18,22,24,33H,9-10,14-15,17H2,1-3H3/t18-,22-,24-,27+,28-,29-/m1/s1

Property Name	Value
Molecular Formula	C29H32O5
Molecular Weight	460.22
AlogP	4.62
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	80.67
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C29H32O5

Molecular Weight

460.22

AlogP

4.62

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

80.67

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	39780-55-7
NORMAN SUSDAT
PubChem	13286171
ChemSpider	18582298.0

Resources

Reference

CAS NUMBER

39780-55-7

NORMAN SUSDAT

PubChem

13286171

ChemSpider

18582298.0

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

17,21-DIHYDROXY-16BETA-METHYLPREGNA-1,4,9(11)-TRIENE-3,20-DIONE 21-BENZOATE

Structure

Physicochemical Descriptors

Cross References