EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Gentianine
	Molecular Formula	C10H9NO2
	IUPAC Name*	5-ethenyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
	SMILES	C=CC1=CN=CC2=C1CCOC2=O
	InChI	InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2
	InChIKey	DFNZYFAJQPLJFI-UHFFFAOYSA-N
	Synonyms	Gentianine; 439-89-4; Gentiannine; 5-ethenyl-3,4-dihydropyrano[3,4-c]pyridin-1-one; 5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one; C2PD310UXB; NSC606848; NSC-606848; 1H-Pyrano[3,4-c]pyridin-1-one, 5-ethenyl-3,4-dihydro-; 5-ethenyl-1H,3H,4H-pyrano[3,4-c]pyridin-1-one; 4-(2-hydroxyethyl)-5-vinylnicotinic acid gamma-lactone; 5-Ethenyl-3,4-dihydro-1H-pyrano(3,4-c)pyridin-1-one; 1H-Pyrano(3,4-c)pyridin-1-one, 5-ethenyl-3,4-dihydro-; Erythricine; UNII-C2PD310UXB; Gencianina; BRN 0137011; GENTIANINE [MI]; C06525; 4-27-00-02817 (Beilstein Handbook Reference); SCHEMBL2216852; CHEMBL4753058; CHEBI:28981; DTXSID00963141; Nicotinic acid, 4-(2-hydroxyethyl)-5-vinyl-, gamma-lactone; HY-N6039; ZINC1530467; BBL036668; STL559047; AKOS005266580; VS-13618; CS-0032220; From Schultesia guianensis malme (Mata-Zombando); Q-100479; Q27104004; 1H-Pyrano(3,4-c)pyridin-1-one, 3,4-dihydro-5-vinyl-; 5-VINYL-3,4-DIHYDROPYRANO(3,4-C)PYRIDIN-1-ONE; NICOTINIC ACID, 4-(2-HYDROXYETHYL)-5-VINYL-, .DELTA.-LACTONE
	CAS	439-89-4
	PubChem CID	354616
	ChEMBL ID	CHEMBL4753058

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyranopyridines Subclass: No Rank at Level Subclass Direct Parent: Pyranopyridines	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	175.18	ALogp:	1.5
HBD:	0	HBA:	3
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	39.2	Aromatic Rings:	2
Heavy Atoms:	13	QED Weighted:	0.612

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.661	MDCK Permeability:	0.00003450
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.084
30% Bioavailability (F30%):	0.441

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.904	Plasma Protein Binding (PPB):	70.27%
Volume Distribution (VD):	1.786	Fu:	35.81%

ADMET: Metabolism

CYP1A2-inhibitor:	0.9	CYP1A2-substrate:	0.463
CYP2C19-inhibitor:	0.332	CYP2C19-substrate:	0.507
CYP2C9-inhibitor:	0.118	CYP2C9-substrate:	0.695
CYP2D6-inhibitor:	0.03	CYP2D6-substrate:	0.801
CYP3A4-inhibitor:	0.565	CYP3A4-substrate:	0.285

ADMET: Excretion

Clearance (CL):

12.687

Half-life (T1/2):

0.718

ADMET: Toxicity

hERG Blockers:	0.046	Human Hepatotoxicity (H-HT):	0.141
Drug-inuced Liver Injury (DILI):	0.408	AMES Toxicity:	0.036
Rat Oral Acute Toxicity:	0.338	Maximum Recommended Daily Dose:	0.303
Skin Sensitization:	0.853	Carcinogencity:	0.537
Eye Corrosion:	0.025	Eye Irritation:	0.638
Respiratory Toxicity:	0.179

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC006137		0.396			D0Z8AA		0.256
ENC001074		0.289			D0U0KW		0.211
ENC002244		0.283			D0Q5MQ		0.203
ENC006136		0.267			D0TY5N		0.194
ENC005108		0.255			D03CUF		0.188
ENC001280		0.255			D0Y8ZN		0.182
ENC002321		0.240			D06HLY		0.179
ENC005295		0.217			D00EEL		0.179
ENC000184		0.200			D0D1HW		0.171
ENC005453		0.197			D0N1WU		0.171

*Note: the compound similarity was calculated by RDKIT.