EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	83S9SA69C5
EPA CompTox	DTXSID701318124

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

83S9SA69C5

EPA CompTox

DTXSID701318124


InChI Key	GMQXOLRKJQWPNB-MVVLSVRYSA-N
Smiles	C/C=C/1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O
InChI	InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24-,25-/m0/s1

InChI Key

GMQXOLRKJQWPNB-MVVLSVRYSA-N

Smiles

C/C=C/1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O

InChI

InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24-,25-/m0/s1

Property Name	Value
Molecular Formula	C25H32O12
Molecular Weight	524.19
AlogP	-0.34
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	181.44
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C25H32O12

Molecular Weight

524.19

AlogP

-0.34

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

181.44

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	35897-92-8
NORMAN SUSDAT
FDA SRS	83S9SA69C5
PubChem	14136859
ChemSpider	22912948.0

Resources

Reference

CAS NUMBER

35897-92-8

NORMAN SUSDAT

FDA SRS

83S9SA69C5

PubChem

14136859

ChemSpider

22912948.0

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

LIGSTROSIDE

Structure

Physicochemical Descriptors

Cross References