EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	AF812R7053
EPA CompTox	DTXSID201027156

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

AF812R7053

EPA CompTox

DTXSID201027156


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


InChI Key	ZXLDQJLIBNPEFJ-MRVPVSSYSA-N
Smiles	C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC
InChI	InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1

InChI Key

ZXLDQJLIBNPEFJ-MRVPVSSYSA-N

Smiles

C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC

InChI

InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1

Property Name	Value
Molecular Formula	C13H16N2O
Molecular Weight	216.13
AlogP	2.38
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	37.05
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H16N2O

Molecular Weight

216.13

AlogP

2.38

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

37.05

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	7759-46-8
NORMAN SUSDAT
FDA SRS	AF812R7053
PubChem	442118
ChemSpider	390643.0

Resources

Reference

CAS NUMBER

7759-46-8

NORMAN SUSDAT

FDA SRS

AF812R7053

PubChem

442118

ChemSpider

390643.0


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).

(R)-TETRAHYDROHARMINE

Structure

Physicochemical Descriptors

Cross References