EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	DRR3UAR32Y
EPA CompTox	DTXSID801318703

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

DRR3UAR32Y

EPA CompTox

DTXSID801318703


InChI Key	WXULKGXQMWVWMP-OMLDUKLJSA-N
Smiles	C/C=C(/C)C(=O)O[C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O
InChI	InChI=1S/C21H22O7/c1-5-12(2)20(23)28-17(21(3,4)24)11-26-19-13-6-7-18(22)27-16(13)10-15-14(19)8-9-25-15/h5-10,17,24H,11H2,1-4H3/b12-5-/t17-/m1/s1

InChI Key

WXULKGXQMWVWMP-OMLDUKLJSA-N

Smiles

C/C=C(/C)C(=O)O[C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O

InChI

InChI=1S/C21H22O7/c1-5-12(2)20(23)28-17(21(3,4)24)11-26-19-13-6-7-18(22)27-16(13)10-15-14(19)8-9-25-15/h5-10,17,24H,11H2,1-4H3/b12-5-/t17-/m1/s1

Property Name	Value
Molecular Formula	C21H22O7
Molecular Weight	386.14
AlogP	3.57
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	99.11
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H22O7

Molecular Weight

386.14

AlogP

3.57

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

99.11

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	642-08-0
NORMAN SUSDAT
FDA SRS	DRR3UAR32Y
PubChem	6441273
ChemSpider	4945461.0

Resources

Reference

CAS NUMBER

642-08-0

NORMAN SUSDAT

FDA SRS

DRR3UAR32Y

PubChem

6441273

ChemSpider

4945461.0

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

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Structure

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