EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3LNU79AO9S
EPA CompTox	DTXSID90185471

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3LNU79AO9S

EPA CompTox

DTXSID90185471


InChI Key	LLHKWQVCQJLCRR-FUMGLWPYSA-N
Smiles	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@]4(C)CC[C@@]5(C)CC[C@@](C)(C[C@H]5C4=CC(=O)[C@]23C)C(=O)O/C=C/c2ccccc2)C1(C)C
InChI	InChI=1S/C41H56O5/c1-27(42)46-33-16-18-39(7)31(35(33,2)3)15-19-40(8)38(6)23-22-36(4)20-21-37(5,26-30(36)29(38)25-32(43)41(39,40)9)34(44)45-24-17-28-13-11-10-12-14-28/h10-14,17,24-25,30-31,33H,15-16,18-23,26H2,1-9H3/b24-17+/t30-,31-,33+,36+,37+,38+,39-,40-,41+/m0/s1

InChI Key

LLHKWQVCQJLCRR-FUMGLWPYSA-N

Smiles

CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@]4(C)CC[C@@]5(C)CC[C@@](C)(C[C@H]5C4=CC(=O)[C@]23C)C(=O)O/C=C/c2ccccc2)C1(C)C

InChI

InChI=1S/C41H56O5/c1-27(42)46-33-16-18-39(7)31(35(33,2)3)15-19-40(8)38(6)23-22-36(4)20-21-37(5,26-30(36)29(38)25-32(43)41(39,40)9)34(44)45-24-17-28-13-11-10-12-14-28/h10-14,17,24-25,30-31,33H,15-16,18-23,26H2,1-9H3/b24-17+/t30-,31-,33+,36+,37+,38+,39-,40-,41+/m0/s1

Property Name	Value
Molecular Formula	C41H56O5
Molecular Weight	628.41
AlogP	9.5
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	69.67
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C41H56O5

Molecular Weight

628.41

AlogP

9.5

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

69.67

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	31581-02-9
NORMAN SUSDAT
FDA SRS	3LNU79AO9S
PubChem	6436157
ChemSpider	16736884.0

Resources

Reference

CAS NUMBER

31581-02-9

NORMAN SUSDAT

FDA SRS

3LNU79AO9S

PubChem

6436157

ChemSpider

16736884.0

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

CINOXOLONE

Structure

Physicochemical Descriptors

Cross References