EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B8TEV07170

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B8TEV07170


InChI Key	NZUIUYWHFPQZBH-HXCATZOESA-N
Smiles	C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C5=CC(=O)C=C[C@]35C)[C@@H]1[C@@H]6C[C@@H]6[C@@]27CCC(=O)O7
InChI	InChI=1S/C24H28O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h3,6,9,13-16,18,20-21H,4-5,7-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1

InChI Key

NZUIUYWHFPQZBH-HXCATZOESA-N

Smiles

C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4C5=CC(=O)C=C[C@]35C)[C@@H]1[C@@H]6C[C@@H]6[C@@]27CCC(=O)O7

InChI

InChI=1S/C24H28O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h3,6,9,13-16,18,20-21H,4-5,7-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1

Property Name	Value
Molecular Formula	C24H28O3
Molecular Weight	364.2
AlogP	4.08
Hydrogen Bond Acceptor	3.0
Polar Surface Area	43.37
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H28O3

Molecular Weight

364.2

AlogP

4.08

Hydrogen Bond Acceptor

3.0

Polar Surface Area

43.37

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	74220-07-8
NORMAN SUSDAT
FDA SRS	B8TEV07170

Resources

Reference

CAS NUMBER

74220-07-8

NORMAN SUSDAT

FDA SRS

B8TEV07170

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

SPIRORENONE

Structure

Physicochemical Descriptors

Cross References