EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID30196884

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID30196884


InChI Key	PXWINCSLFXUWBZ-BBRMVZONSA-N
Smiles	CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3CC(=O)OC1
InChI	InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13-,16-/m0/s1

InChI Key

PXWINCSLFXUWBZ-BBRMVZONSA-N

Smiles

CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3CC(=O)OC1

InChI

InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13-,16-/m0/s1

Property Name	Value
Molecular Formula	C16H19NO3
Molecular Weight	273.14
AlogP	1.59
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	38.77
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H19NO3

Molecular Weight

273.14

AlogP

1.59

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

38.77

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	466-81-9
NORMAN SUSDAT
PubChem	10074
ChemSpider	9677.0

Resources

Reference

CAS NUMBER

466-81-9

NORMAN SUSDAT

PubChem

10074

ChemSpider

9677.0


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).

BETA-ERYTHROIDINE

Structure

Physicochemical Descriptors

Cross References