EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	8V4R1E4C5Y
EPA CompTox	DTXSID101314031

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

8V4R1E4C5Y

EPA CompTox

DTXSID101314031


InChI Key	SNKFFCBZYFGCQN-BJMVGYQFSA-N
Smiles	[Mg++].Oc1ccc(CC(OC(=O)/C=C/c2ccc(O)c3OC(C(C(=O)OC(Cc4ccc(O)c(O)c4)C([O-])=O)c23)c5ccc(O)c(O)c5)C([O-])=O)cc1O
InChI	InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+

InChI Key

SNKFFCBZYFGCQN-BJMVGYQFSA-N

Smiles

[Mg++].Oc1ccc(CC(OC(=O)/C=C/c2ccc(O)c3OC(C(C(=O)OC(Cc4ccc(O)c(O)c4)C([O-])=O)c23)c5ccc(O)c(O)c5)C([O-])=O)cc1O

InChI

InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+

Property Name	Value
Molecular Formula	C36H30O16
Molecular Weight	718.15
AlogP	3.33
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	12.0
Polar Surface Area	278.04
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C36H30O16

Molecular Weight

718.15

AlogP

3.33

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

12.0

Polar Surface Area

278.04

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	122021-74-3
NORMAN SUSDAT
FDA SRS	8V4R1E4C5Y

Resources

Reference

CAS NUMBER

122021-74-3

NORMAN SUSDAT

FDA SRS

8V4R1E4C5Y

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

MAGNESIUM LITHOSPERMATE B

Structure

Physicochemical Descriptors

Cross References