EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	84986BG3NG
EPA CompTox	DTXSID0040595

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

84986BG3NG

EPA CompTox

DTXSID0040595


InChI Key	PJYYBCXMCWDUAZ-UHFFFAOYSA-N
Smiles	CC(C)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
InChI	InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3

InChI Key

PJYYBCXMCWDUAZ-UHFFFAOYSA-N

Smiles

CC(C)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

InChI

InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3

Property Name	Value
Molecular Formula	C27H44O6
Molecular Weight	464.31
AlogP	2.74
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	118.22
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H44O6

Molecular Weight

464.31

AlogP

2.74

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

118.22

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	13408-56-5
NORMAN SUSDAT
FDA SRS	84986BG3NG
PubChem	4482619
ChemSpider	3680495.0

Resources

Reference

CAS NUMBER

13408-56-5

NORMAN SUSDAT

FDA SRS

84986BG3NG

PubChem

4482619

ChemSpider

3680495.0

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

PONASTERONE A

Structure

Physicochemical Descriptors

Cross References