EcoDrugPlus


Keyword(s):	Natural Toxins ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	W26UEB90B7
EPA CompTox	DTXSID40963862

Keyword(s):

Natural Toxins ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

W26UEB90B7

EPA CompTox

DTXSID40963862


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


InChI Key	ORJVQPIHKOARKV-OAHLLOKOSA-N
Smiles	CN1CCc2cc(c(c-3c2[C@H]1Cc4c3cccc4)OC)OC
InChI	InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1

InChI Key

ORJVQPIHKOARKV-OAHLLOKOSA-N

Smiles

CN1CCc2cc(c(c-3c2[C@H]1Cc4c3cccc4)OC)OC

InChI

InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1

Property Name	Value
Molecular Formula	C19H21NO2
Molecular Weight	295.16
AlogP	3.46
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	21.7
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H21NO2

Molecular Weight

295.16

AlogP

3.46

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

21.7

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	475-83-2
NORMAN SUSDAT
FDA SRS	W26UEB90B7
PubChem	10146
ChemSpider	9740.0

Resources

Reference

CAS NUMBER

475-83-2

NORMAN SUSDAT

FDA SRS

W26UEB90B7

PubChem

10146

ChemSpider

9740.0


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).

(-)-NUCIFERINE

Structure

Physicochemical Descriptors

Cross References