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	Glucopiericidin A
	Molecular Formula	C31H47NO9
	IUPAC Name*	2,3-dimethoxy-5-methyl-6-[(2E,5E,7E,9R,10R,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-2,5,7,11-tetraenyl]-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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
	InChI	InChI=1S/C31H47NO9/c1-9-19(4)28(41-31-27(37)26(36)25(35)23(16-33)40-31)20(5)15-18(3)12-10-11-17(2)13-14-22-21(6)24(34)29(38-7)30(32-22)39-8/h9-10,12-13,15,20,23,25-28,31,33,35-37H,11,14,16H2,1-8H3,(H,32,34)/b12-10+,17-13+,18-15+,19-9+/t20-,23-,25-,26+,27-,28+,31+/m1/s1
	InChIKey	YQOARHMNLCWEPG-DFTUVXBYSA-N
	Synonyms	Glucopiericidin A; CHEMBL4092369; 108073-65-0; BDBM50504090; 10'-O-beta-D-Glucopyranosylpiercidin A1
	CAS	NA
	PubChem CID	44608046
	ChEMBL ID	CHEMBL4092369

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Terpene glycosides Direct Parent: Terpene glycosides	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:	577.7	ALogp:	4.5
HBD:	5	HBA:	10
Rotatable Bonds:	13	Lipinski's rule of five:	Rejected
Polar Surface Area:	147.0	Aromatic Rings:	2
Heavy Atoms:	41	QED Weighted:	0.175

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.032	MDCK Permeability:	0.00001810
Pgp-inhibitor:	0.002	Pgp-substrate:	0.995
Human Intestinal Absorption (HIA):	0.382	20% Bioavailability (F20%):	0.013
30% Bioavailability (F30%):	0.022

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.037	Plasma Protein Binding (PPB):	95.41%
Volume Distribution (VD):	0.703	Fu:	3.19%

ADMET: Metabolism

CYP1A2-inhibitor:	0.025	CYP1A2-substrate:	0.437
CYP2C19-inhibitor:	0.052	CYP2C19-substrate:	0.735
CYP2C9-inhibitor:	0.028	CYP2C9-substrate:	0.503
CYP2D6-inhibitor:	0.322	CYP2D6-substrate:	0.687
CYP3A4-inhibitor:	0.461	CYP3A4-substrate:	0.719

ADMET: Excretion

Clearance (CL):

2.685

Half-life (T1/2):

0.827

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.258
Drug-inuced Liver Injury (DILI):	0.52	AMES Toxicity:	0.045
Rat Oral Acute Toxicity:	0.007	Maximum Recommended Daily Dose:	0.119
Skin Sensitization:	0.836	Carcinogencity:	0.015
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.016

*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
ENC003820		0.786			D06BQU		0.241
ENC003819		0.664			D02VCJ		0.237
ENC001847		0.652			D0S0NK		0.229
ENC004854		0.613			D05ZYM		0.221
ENC004855		0.609			D01TNW		0.221
ENC001625		0.313			D0T5BC		0.220
ENC005616		0.301			D0D0SH		0.218
ENC003441		0.296			D0B1IP		0.216
ENC002839		0.292			D0H3KI		0.216
ENC004780		0.292			D03TGJ		0.215

*Note: the compound similarity was calculated by RDKIT.