EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	P540XA09DR
EPA CompTox	DTXSID9020669

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

P540XA09DR

EPA CompTox

DTXSID9020669


InChI Key	MPDGHEJMBKOTSU-YKLVYJNSSA-N
Smiles	C[C@]1([C@H](CC[C@]2([C@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@](CC5)(C(=O)O)C)C)C)C)C)O)C
InChI	InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

InChI Key

MPDGHEJMBKOTSU-YKLVYJNSSA-N

Smiles

C[C@]1([C@H](CC[C@]2([C@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@](CC5)(C(=O)O)C)C)C)C)C)O)C

InChI

InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

Property Name	Value
Molecular Formula	C30H46O4
Molecular Weight	470.34
AlogP	6.41
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	74.6
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C30H46O4

Molecular Weight

470.34

AlogP

6.41

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

74.6

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	471-53-4
NORMAN SUSDAT
FDA SRS	P540XA09DR
PubChem	10114
ChemSpider	9710.0

Resources

Reference

CAS NUMBER

471-53-4

NORMAN SUSDAT

FDA SRS

P540XA09DR

PubChem

10114

ChemSpider

9710.0

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

GLYCYRRHETINIC ACID

Structure

Physicochemical Descriptors

Cross References