EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID10726668

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID10726668


InChI Key	ALEQYOXVXJKFOM-KTZZUYPUSA-N
Smiles	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC2=C([C@H]1O)C1=C(C=C2)C=CC(=O)O1
InChI	InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1

InChI Key

ALEQYOXVXJKFOM-KTZZUYPUSA-N

Smiles

CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC2=C([C@H]1O)C1=C(C=C2)C=CC(=O)O1

InChI

InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1

Property Name	Value
Molecular Formula	C20H24O10
Molecular Weight	424.14
AlogP	-0.82
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	159.05
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H24O10

Molecular Weight

424.14

AlogP

-0.82

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

159.05

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	53947-89-0
NORMAN SUSDAT
PubChem	57459455
ChemSpider	26286869.0

Resources

Reference

CAS NUMBER

53947-89-0

NORMAN SUSDAT

PubChem

57459455

ChemSpider

26286869.0

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

2-[(8S,9R)-9-HYDROXY-2-OXO-8,9-DIHYDRO-2H-FURO[2,3-H][1]BENZOPYRAN-8-YL]PROPAN-2-YL BETA-D-GLUCOPYRANOSIDE

Structure

Physicochemical Descriptors

Cross References