EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID90420096

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID90420096


InChI Key	SIQKNJDHWYZFFT-HPTBWKMGSA-N
Smiles	C[C@@H]1C[C@@H]2CC3=C(C=CC(=O)N3)[C@]3(C1)[C@@H]2CCCN3C
InChI	InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12-,13-,17-/m1/s1

InChI Key

SIQKNJDHWYZFFT-HPTBWKMGSA-N

Smiles

C[C@@H]1C[C@@H]2CC3=C(C=CC(=O)N3)[C@]3(C1)[C@@H]2CCCN3C

InChI

InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12-,13-,17-/m1/s1

Property Name	Value
Molecular Formula	C17H24N2O
Molecular Weight	272.19
AlogP	2.93
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	36.36
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H24N2O

Molecular Weight

272.19

AlogP

2.93

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

36.36

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	467-79-8
NORMAN SUSDAT
PubChem	442492
ChemSpider	13183614.0

Resources

Reference

CAS NUMBER

467-79-8

NORMAN SUSDAT

PubChem

442492

ChemSpider

13183614.0

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

BETA-OBSCURINE

Structure

Physicochemical Descriptors

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