EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID80945268

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID80945268


InChI Key	VLYMLZRDCSQUQF-UHFFFAOYSA-N
Smiles	C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O
InChI	InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3

InChI Key

VLYMLZRDCSQUQF-UHFFFAOYSA-N

Smiles

C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O

InChI

InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3

Property Name	Value
Molecular Formula	C20H26O7
Molecular Weight	378.17
AlogP	0.17
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Polar Surface Area	113.29
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H26O7

Molecular Weight

378.17

AlogP

0.17

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Polar Surface Area

113.29

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	22611-34-3
NORMAN SUSDAT
PubChem	73154
ChemSpider	287178.0

Resources

Reference

CAS NUMBER

22611-34-3

NORMAN SUSDAT

PubChem

73154

ChemSpider

287178.0

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

1,11,12-TRIHYDROXY-11,20-EPOXYPICRAS-3-ENE-2,16-DIONE (CHAPARRINONE)

Structure

Physicochemical Descriptors

Cross References