EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	LV8QH3HB1R
EPA CompTox	DTXSID80197543

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

LV8QH3HB1R

EPA CompTox

DTXSID80197543


InChI Key	IYGYMKDQCDOMRE-QZTJIDSGSA-N
Smiles	CN1CCC2=CC3=C(OCO3)C=C2[C@@H]1[C@@H]1OC(=O)C2=C1C=CC1=C2OCO1
InChI	InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m1/s1

InChI Key

IYGYMKDQCDOMRE-QZTJIDSGSA-N

Smiles

CN1CCC2=CC3=C(OCO3)C=C2[C@@H]1[C@@H]1OC(=O)C2=C1C=CC1=C2OCO1

InChI

InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m1/s1

Property Name	Value
Molecular Formula	C20H17NO6
Molecular Weight	367.11
AlogP	2.58
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	1.0
Polar Surface Area	66.46
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H17NO6

Molecular Weight

367.11

AlogP

2.58

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

1.0

Polar Surface Area

66.46

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	485-50-7
NORMAN SUSDAT
FDA SRS	LV8QH3HB1R
PubChem	120698
ChemSpider	107746.0

Resources

Reference

CAS NUMBER

485-50-7

NORMAN SUSDAT

FDA SRS

LV8QH3HB1R

PubChem

120698

ChemSpider

107746.0

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

CAPNOIDINE

Structure

Physicochemical Descriptors

Cross References