EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID501118132

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID501118132


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


InChI Key	ZVTFRRVBMAUIQW-QWHCGFSZSA-N
Smiles	C=CCCN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2
InChI	InChI=1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/t12-,13+/m0/s1

InChI Key

ZVTFRRVBMAUIQW-QWHCGFSZSA-N

Smiles

C=CCCN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2

InChI

InChI=1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/t12-,13+/m0/s1

Property Name	Value
Molecular Formula	C15H20N2O
Molecular Weight	244.16
AlogP	1.84
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	25.24
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H20N2O

Molecular Weight

244.16

AlogP

1.84

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

3.0

Polar Surface Area

25.24

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	529-78-2
NORMAN SUSDAT
PubChem	92795
ChemSpider	83767.0

Resources

Reference

CAS NUMBER

529-78-2

NORMAN SUSDAT

PubChem

92795

ChemSpider

83767.0


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).

(1R,5S)-3-(3-BUTEN-1-YL)-1,2,3,4,5,6-HEXAHYDRO-1,5-METHANO-8H-PYRIDO[1,2-A][1,5]DIAZOCIN-8-ONE (RHOMBIFOLINE)

Structure

Physicochemical Descriptors

Cross References