EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A4TET7070S
EPA CompTox	DTXSID801021582

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A4TET7070S

EPA CompTox

DTXSID801021582


InChI Key	CAKDFKUXFMLCAR-NOOUDVCYSA-N
Smiles	COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@H](O)[C@H](O)[C@H]7O)C(O)=O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1
InChI	InChI=1S/C43H64O16/c1-38(2)22-9-12-43(7)32(21(44)17-19-20-18-40(4,37(54)55-8)14-13-39(20,3)15-16-42(19,43)6)41(22,5)11-10-23(38)56-36-31(27(48)26(47)30(58-36)34(52)53)59-35-28(49)24(45)25(46)29(57-35)33(50)51/h17,20,22-32,35-36,45-49H,9-16,18H2,1-8H3,(H,50,51)(H,52,53)/t20-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31+,32+,35-,36-,39+,40-,41-,42+,43+/m0/s1

InChI Key

CAKDFKUXFMLCAR-NOOUDVCYSA-N

Smiles

COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@H](O)[C@H](O)[C@H]7O)C(O)=O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1

InChI

InChI=1S/C43H64O16/c1-38(2)22-9-12-43(7)32(21(44)17-19-20-18-40(4,37(54)55-8)14-13-39(20,3)15-16-42(19,43)6)41(22,5)11-10-23(38)56-36-31(27(48)26(47)30(58-36)34(52)53)59-35-28(49)24(45)25(46)29(57-35)33(50)51/h17,20,22-32,35-36,45-49H,9-16,18H2,1-8H3,(H,50,51)(H,52,53)/t20-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31+,32+,35-,36-,39+,40-,41-,42+,43+/m0/s1

Property Name	Value
Molecular Formula	C43H64O16
Molecular Weight	836.42
AlogP	2.33
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	256.04
Heavy Atoms	59.0

Property Name

Value

Molecular Formula

C43H64O16

Molecular Weight

836.42

AlogP

2.33

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

256.04

Heavy Atoms

59.0

Resources	Reference
CAS NUMBER	104191-95-9
NORMAN SUSDAT
FDA SRS	A4TET7070S

Resources

Reference

CAS NUMBER

104191-95-9

NORMAN SUSDAT

FDA SRS

A4TET7070S

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

METHYL GLYCYRRHIZATE

Structure

Physicochemical Descriptors

Cross References