ERGONOVINE

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Search structure


Synonyms	Ergobasine Ergometrine Ergostetrine Ergotocine
Status
Molecule Category	UNKNOWN
UNII	WH41D8433D
EPA CompTox	DTXSID8046323


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

Structure


InChI Key	WVVSZNPYNCNODU-XTQGRXLLSA-N
Smiles	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChI	InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H23N3O2
Molecular Weight	325.41
AlogP	1.53
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	68.36
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity	Reference
DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)	None	8.126 nM		DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)	None	4.643 nM
DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol)	Rattus norvegicus	2.845 nM		DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol)	Rattus norvegicus	1.293 nM
DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)	None	2.205 nM		DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)	None	0.63 nM
DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)	None	630.0 nM
DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)	None	289.0 nM		DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)	None	132.0 nM
DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)	None	4.139 nM		DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)	None	2.634 nM
DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)	None	21.0 nM		DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)	None	11.0 nM
DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)	None	3.237 nM		DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)	None	1.503 nM
DRUGMATRIX: Dopamine D2L radioligand binding (ligand: [3H] Spiperone)	None	552.0 nM		DRUGMATRIX: Dopamine D2L radioligand binding (ligand: [3H] Spiperone)	None	184.0 nM
DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)	None	567.0 nM		DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)	None	193.0 nM

Related Entries

Cross References

Resources	Reference
ChEBI	4822
ChEMBL	CHEMBL119443
DrugBank	DB01253
DrugCentral	1042
FDA SRS	WH41D8433D
Human Metabolome Database	HMDB0015383
Guide to Pharmacology	148
KEGG	C07543
PharmGKB	PA449487
PubChem	443884
SureChEMBL	SCHEMBL78181
ZINC	ZINC000053174604

CONTENTS

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).