EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID70928782

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID70928782


InChI Key	DUBPGEJGGVZKDD-PFKOEMKTSA-N
Smiles	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O
InChI	InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1

InChI Key

DUBPGEJGGVZKDD-PFKOEMKTSA-N

Smiles

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O

InChI

InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1

Property Name	Value
Molecular Formula	C24H24O11
Molecular Weight	488.13
AlogP	0.92
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	165.12
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C24H24O11

Molecular Weight

488.13

AlogP

0.92

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

165.12

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	134859-96-4
NORMAN SUSDAT
PubChem	10228095
ChemSpider	8403585.0

Resources

Reference

CAS NUMBER

134859-96-4

NORMAN SUSDAT

PubChem

10228095

ChemSpider

8403585.0

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

3-(4-HYDROXYPHENYL)-6-METHOXY-4-OXO-4H-1-BENZOPYRAN-7-YL 6-O-ACETYLHEXOPYRANOSIDE (ACETYLGLYCITIN)

Structure

Physicochemical Descriptors

Cross References