EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8JP2P44H3Z
EPA CompTox	DTXSID801316969

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8JP2P44H3Z

EPA CompTox

DTXSID801316969


InChI Key	FFDULTAFAQRACT-RGFZIUCCSA-N
Smiles	COc1cc(cc(OC)c1O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C3OCC4C3COC4c5cc(OC)c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(OC)c5
InChI	InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15?,16?,21-,22+,23-,24+,25+,26-,27-,28+,29?,30?,33+,34-

InChI Key

FFDULTAFAQRACT-RGFZIUCCSA-N

Smiles

COc1cc(cc(OC)c1O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C3OCC4C3COC4c5cc(OC)c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(OC)c5

InChI

InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15?,16?,21-,22+,23-,24+,25+,26-,27-,28+,29?,30?,33+,34-

Property Name	Value
Molecular Formula	C34H46O18
Molecular Weight	742.27
AlogP	-1.85
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	12.0
Polar Surface Area	254.14
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C34H46O18

Molecular Weight

742.27

AlogP

-1.85

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

12.0

Polar Surface Area

254.14

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	39432-56-9
NORMAN SUSDAT
FDA SRS	8JP2P44H3Z

Resources

Reference

CAS NUMBER

39432-56-9

NORMAN SUSDAT

FDA SRS

8JP2P44H3Z

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

ELEUTHEROSIDE E

Structure

Physicochemical Descriptors

Cross References