EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID301256140

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID301256140


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


InChI Key	BGVUWLLRNRBDAY-ZBFHGGJFSA-N
Smiles	C[C@]1(CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C)O
InChI	InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3/t14-,16+/m1/s1

InChI Key

BGVUWLLRNRBDAY-ZBFHGGJFSA-N

Smiles

C[C@]1(CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C)O

InChI

InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3/t14-,16+/m1/s1

Property Name	Value
Molecular Formula	C16H18N2O
Molecular Weight	254.14
AlogP	2.17
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	0.0
Polar Surface Area	39.26
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H18N2O

Molecular Weight

254.14

AlogP

2.17

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

0.0

Polar Surface Area

39.26

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	519-12-0
NORMAN SUSDAT
PubChem	11482216
ChemSpider	9657036.0

Resources

Reference

CAS NUMBER

519-12-0

NORMAN SUSDAT

PubChem

11482216

ChemSpider

9657036.0


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).

(8ALPHA)-9,10-DIDEHYDRO-6,8-DIMETHYLERGOLIN-8-OL (SETOCALAVINE)

Structure

Physicochemical Descriptors

Cross References