EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	A7U690N55N
EPA CompTox	DTXSID60196998

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

A7U690N55N

EPA CompTox

DTXSID60196998


InChI Key	HBYSMHYHSFSCED-NDBYEHHHSA-N
Smiles	O=C1CCC[C@H]2[C@H]3C[C@H](CN12)[C@@H]1CCCCN1C3=O
InChI	InChI=1S/C15H22N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13H,1-9H2/t10-,11-,12+,13+/m1/s1

InChI Key

HBYSMHYHSFSCED-NDBYEHHHSA-N

Smiles

O=C1CCC[C@H]2[C@H]3C[C@H](CN12)[C@@H]1CCCCN1C3=O

InChI

InChI=1S/C15H22N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13H,1-9H2/t10-,11-,12+,13+/m1/s1

Property Name	Value
Molecular Formula	C15H22N2O2
Molecular Weight	262.17
AlogP	1.4
Hydrogen Bond Acceptor	2.0
Polar Surface Area	40.62
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H22N2O2

Molecular Weight

262.17

AlogP

1.4

Hydrogen Bond Acceptor

2.0

Polar Surface Area

40.62

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	4697-83-0
NORMAN SUSDAT
FDA SRS	A7U690N55N
PubChem	14139904
ChemSpider	13077608.0

Resources

Reference

CAS NUMBER

4697-83-0

NORMAN SUSDAT

FDA SRS

A7U690N55N

PubChem

14139904

ChemSpider

13077608.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

17-OXOLUPANINE

Structure

Physicochemical Descriptors

Cross References