EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	S5KLC0JPH3
EPA CompTox	DTXSID50894012

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

S5KLC0JPH3

EPA CompTox

DTXSID50894012


InChI Key	JZNZUOZRIWOBGG-FNORWQNLSA-N
Smiles	CC(C)C/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC
InChI	InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h5,7,11-13,15,21H,4,6,8-10,14H2,1-3H3,(H,20,22)/b7-5+

InChI Key

JZNZUOZRIWOBGG-FNORWQNLSA-N

Smiles

CC(C)C/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h5,7,11-13,15,21H,4,6,8-10,14H2,1-3H3,(H,20,22)/b7-5+

Property Name	Value
Molecular Formula	C19H29NO3
Molecular Weight	319.21
AlogP	5.02
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	62.05
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H29NO3

Molecular Weight

319.21

AlogP

5.02

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

62.05

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	58493-48-4
NORMAN SUSDAT
FDA SRS	S5KLC0JPH3
PubChem	71448975
ChemSpider	30790804.0

Resources

Reference

CAS NUMBER

58493-48-4

NORMAN SUSDAT

FDA SRS

S5KLC0JPH3

PubChem

71448975

ChemSpider

30790804.0

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

HOMOCAPSAICIN I

Structure

Physicochemical Descriptors

Cross References