EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00869674

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00869674


InChI Key	WPMGNXPRKGXGBO-JXOLNOSBSA-N
Smiles	CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@@]2(O)O[C@@H]([C@@H](C)C=C[C@H]1OC)[C@@H](C)[C@H](O)[C@H]2OC
InChI	InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1

InChI Key

WPMGNXPRKGXGBO-JXOLNOSBSA-N

Smiles

CO[C@H]1CCCC[C@@H](c2ccccc2)OC(=O)[C@@H](C)[C@@]2(O)O[C@@H]([C@@H](C)C=C[C@H]1OC)[C@@H](C)[C@H](O)[C@H]2OC

InChI

InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1

Property Name	Value
Molecular Formula	C29H44O8
Molecular Weight	520.3
AlogP	3.8
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	103.68
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C29H44O8

Molecular Weight

520.3

AlogP

3.8

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

103.68

Heavy Atoms

37.0

Resources	Reference
NORMAN SUSDAT
PubChem	129738

Resources

Reference

NORMAN SUSDAT

PubChem

129738

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

1,17-DIHYDROXY-10,11,18-TRIMETHOXY-2,14,16-TRIMETHYL-5-PHENYL-4,19-DIOXABICYCLO[13.3.1]NONADEC-12-EN-3-ONE

Structure

Physicochemical Descriptors

Cross References