EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID80420464

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID80420464


InChI Key	OFNWVOIJEOVYPP-UXBLZVDNSA-N
Smiles	CC=C(/C)C(=O)OC1CC2(C)OC2CC(O)C(C)(O)CC2OC(=O)C(=C)C12
InChI	InChI=1S/C20H28O7/c1-6-10(2)17(22)25-13-9-20(5)15(27-20)7-14(21)19(4,24)8-12-16(13)11(3)18(23)26-12/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6+

InChI Key

OFNWVOIJEOVYPP-UXBLZVDNSA-N

Smiles

CC=C(/C)C(=O)OC1CC2(C)OC2CC(O)C(C)(O)CC2OC(=O)C(=C)C12

InChI

InChI=1S/C20H28O7/c1-6-10(2)17(22)25-13-9-20(5)15(27-20)7-14(21)19(4,24)8-12-16(13)11(3)18(23)26-12/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6+

Property Name	Value
Molecular Formula	C20H28O7
Molecular Weight	380.18
AlogP	1.42
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	105.59
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H28O7

Molecular Weight

380.18

AlogP

1.42

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

105.59

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	81686-17-1
NORMAN SUSDAT
PubChem	5477865
ChemSpider	4585545.0

Resources

Reference

CAS NUMBER

81686-17-1

NORMAN SUSDAT

PubChem

5477865

ChemSpider

4585545.0

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

NSC363786 (ARGOPHYLLIN A)

Structure

Physicochemical Descriptors

Cross References