EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	V81K1MMX3X
EPA CompTox	DTXSID50963611

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

V81K1MMX3X

EPA CompTox

DTXSID50963611


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	KWVIBDAKHDJCNY-LHCLZMBSSA-N
Smiles	C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)[C@H]6N(C2)CCO6
InChI	InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1

InChI Key

KWVIBDAKHDJCNY-LHCLZMBSSA-N

Smiles

C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)[C@H]6N(C2)CCO6

InChI

InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1

Property Name	Value
Molecular Formula	C22H33NO2
Molecular Weight	343.25
AlogP	3.58
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	32.7
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H33NO2

Molecular Weight

343.25

AlogP

3.58

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

32.7

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	466-43-3
NORMAN SUSDAT
FDA SRS	V81K1MMX3X
PubChem	6426913
ChemSpider	32701283.0

Resources

Reference

CAS NUMBER

466-43-3

NORMAN SUSDAT

FDA SRS

V81K1MMX3X

PubChem

6426913

ChemSpider

32701283.0


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).

ATISINE

Structure

Physicochemical Descriptors

Cross References