EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	2AUB85VT2K
EPA CompTox	DTXSID201316854

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

2AUB85VT2K

EPA CompTox

DTXSID201316854


InChI Key	FRAUJUKWSKMNJY-RSEYPYQYSA-N
Smiles	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O
InChI	InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1

InChI Key

FRAUJUKWSKMNJY-RSEYPYQYSA-N

Smiles

C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O

InChI

InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1

Property Name	Value
Molecular Formula	C24H22O13
Molecular Weight	518.11
AlogP	0.08
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	213.42
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C24H22O13

Molecular Weight

518.11

AlogP

0.08

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

213.42

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	51011-05-3
NORMAN SUSDAT
FDA SRS	2AUB85VT2K
PubChem	15934091
ChemSpider	22912861.0

Resources

Reference

CAS NUMBER

51011-05-3

NORMAN SUSDAT

FDA SRS

2AUB85VT2K

PubChem

15934091

ChemSpider

22912861.0

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

MALONYLGENISTIN

Structure

Physicochemical Descriptors

Cross References