EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	6NTS007OHQ
EPA CompTox	DTXSID80197689

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

6NTS007OHQ

EPA CompTox

DTXSID80197689


InChI Key	LNQCUTNLHUQZLR-OZJWLQQPSA-N
Smiles	COC1=CC(=CC(O)=C1OC)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C(O)=C2C1=O
InChI	InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1

InChI Key

LNQCUTNLHUQZLR-OZJWLQQPSA-N

Smiles

COC1=CC(=CC(O)=C1OC)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C(O)=C2C1=O

InChI

InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1

Property Name	Value
Molecular Formula	C24H26O13
Molecular Weight	522.14
AlogP	0.08
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	197.74
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C24H26O13

Molecular Weight

522.14

AlogP

0.08

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

197.74

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	491-74-7
NORMAN SUSDAT
FDA SRS	6NTS007OHQ
PubChem	5281777
ChemSpider	4445090.0

Resources

Reference

CAS NUMBER

491-74-7

NORMAN SUSDAT

FDA SRS

6NTS007OHQ

PubChem

5281777

ChemSpider

4445090.0

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

IRIDIN

Structure

Physicochemical Descriptors

Cross References