EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	JB24Q0OT9G
EPA CompTox	DTXSID10149191

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

JB24Q0OT9G

EPA CompTox

DTXSID10149191


InChI Key	GLACGTLACKLUJX-QNAXTHAFSA-N
Smiles	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(COC(=O)C4=CC=C(O)C=C4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1

InChI Key

GLACGTLACKLUJX-QNAXTHAFSA-N

Smiles

OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)C=C(COC(=O)C4=CC=C(O)C=C4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1

Property Name	Value
Molecular Formula	C22H26O11
Molecular Weight	466.15
AlogP	-1.23
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	175.37
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C22H26O11

Molecular Weight

466.15

AlogP

-1.23

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

175.37

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	11027-63-7
NORMAN SUSDAT
FDA SRS	JB24Q0OT9G
PubChem	442416
ChemSpider	390857.0

Resources

Reference

CAS NUMBER

11027-63-7

NORMAN SUSDAT

FDA SRS

JB24Q0OT9G

PubChem

442416

ChemSpider

390857.0

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

AGNUSIDE

Structure

Physicochemical Descriptors

Cross References