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	Piericidin A
	Molecular Formula	C25H37NO4
	IUPAC Name*	2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one
	SMILES	C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O
	InChI	InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1
	InChIKey	BBLGCDSLCDDALX-LKGBESRRSA-N
	Synonyms	Piericidin A; Piericidin A1; Shaoguanmycin B; 2738-64-9; Piericidine A; SN 198E; 8VT513UJ9R; CHEMBL272733; 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one; Piericidin; BRN 1555726; UNII-8VT513UJ9R; AR 054; PIERICIDINA; (+)-piericidin A1; 4-Pyridinol, 2-(10-hydroxy-3,7,9,11-tetramethyl-2,5,7,11-tridecatetraenyl)-5,6-dimethoxy-3-methyl-, (R-(R,R-(all-E)))-; MEGxm0_000313; PIERICIDIN A, (+)-; SCHEMBL18941698; SCHEMBL19717606; ACon0_001227; ACon1_001455; DTXSID80880044; SN-198E; CHEBI:138511; HQH; BDBM50411905; ZINC14655907; NCGC00180489-01; 2,6,9,11-Tridecatetraen-4-ol, 13-(4-hydroxy-5,6-dimethoxy-3-methyl-2-pyridyl)-3,5,7,11-tetramethyl-, (all-E)-(4R,5R)-; 4-Pyridinol, 2-((2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyl-2,5,7,11-tridecatetraenyl)-5,6-dimethoxy-3-methyl-; HY-114936; CS-0064672; J-016753; Q7191888; BRD-K73581776-001-01-6; Piericidin A from Streptomyces mobaraensis, >=90.0% (HPLC), liquid, green-yellow; 19855-42-6; 2-[(2E,5E,7E,11E)-10R-hydroxy-3,7,9R,11-tetramethyl-2,5,7,11-tridecatetraen-1-yl]-5,6-dimethoxy-3-methyl-4-pyridinol; 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-5,6-dimethoxy-3-methylpyridin-4-ol; 4-PYRIDINOL, 2-((2E,5E,7E,9R,10R,11E)-10-HYDROXY-3,7,9,11-TETRAMETHYL-2,5,7,11-TRIDECATETRAEN-1-YL)-5,6-DIMETHOXY-3-METHYL-
	CAS	2738-64-9
	PubChem CID	6437838
	ChEMBL ID	CHEMBL272733

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Sesquiterpenoids	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:	415.6	ALogp:	6.1
HBD:	2	HBA:	5
Rotatable Bonds:	10	Lipinski's rule of five:	Accepted
Polar Surface Area:	67.8	Aromatic Rings:	1
Heavy Atoms:	30	QED Weighted:	0.398

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.655	MDCK Permeability:	0.00001230
Pgp-inhibitor:	0.018	Pgp-substrate:	0.546
Human Intestinal Absorption (HIA):	0.027	20% Bioavailability (F20%):	0.026
30% Bioavailability (F30%):	0.024

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.033	Plasma Protein Binding (PPB):	96.93%
Volume Distribution (VD):	0.366	Fu:	1.62%

ADMET: Metabolism

CYP1A2-inhibitor:	0.389	CYP1A2-substrate:	0.954
CYP2C19-inhibitor:	0.738	CYP2C19-substrate:	0.87
CYP2C9-inhibitor:	0.725	CYP2C9-substrate:	0.967
CYP2D6-inhibitor:	0.896	CYP2D6-substrate:	0.899
CYP3A4-inhibitor:	0.914	CYP3A4-substrate:	0.752

ADMET: Excretion

Clearance (CL):

3.943

Half-life (T1/2):

0.553

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.184
Drug-inuced Liver Injury (DILI):	0.547	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.026	Maximum Recommended Daily Dose:	0.839
Skin Sensitization:	0.948	Carcinogencity:	0.017
Eye Corrosion:	0.004	Eye Irritation:	0.264
Respiratory Toxicity:	0.113

*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
ENC002660		0.652			D0B1IP		0.271
ENC003820		0.517			D05QDC		0.263
ENC003819		0.425			D0L5FY		0.232
ENC004854		0.375			D04FBR		0.210
ENC004855		0.352			D0WY9N		0.200
ENC005021		0.351			D0S7WX		0.191
ENC004634		0.309			D00WVW		0.188
ENC006092		0.291			D0G3PI		0.188
ENC005286		0.288			D02DGU		0.188
ENC005161		0.272			D00DKK		0.188

*Note: the compound similarity was calculated by RDKIT.