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	glucopiericidinol A
	Molecular Formula	C31H47NO10
	IUPAC Name*	2-[11-hydroxy-13-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,12-tetraen-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
	SMILES	CC=C(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)C=C(C)C=CCC(C)(O)C=Cc1nc(OC)c(OC)c(O)c1C
	InChI	InChI=1S/C31H47NO10/c1-9-18(3)27(42-30-26(37)25(36)24(35)22(16-33)41-30)19(4)15-17(2)11-10-13-31(6,38)14-12-21-20(5)23(34)28(39-7)29(32-21)40-8/h9-12,14-15,19,22,24-27,30,33,35-38H,13,16H2,1-8H3,(H,32,34)/b11-10+,14-12+,17-15+,18-9+/t19-,22?,24?,25?,26?,27+,30?,31?/m1/s1
	InChIKey	FXKCPQKAYSQRGI-DGBRBLTMSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

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:	593.71	ALogp:	2.6
HBD:	6	HBA:	11
Rotatable Bonds:	13	Lipinski's rule of five:	Rejected
Polar Surface Area:	171.2	Aromatic Rings:	2
Heavy Atoms:	42	QED Weighted:	0.146

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.07	MDCK Permeability:	0.00000869
Pgp-inhibitor:	0.788	Pgp-substrate:	0.985
Human Intestinal Absorption (HIA):	0.799	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.948

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.36	Plasma Protein Binding (PPB):	76.97%
Volume Distribution (VD):	1.261	Fu:	8.32%

ADMET: Metabolism

CYP1A2-inhibitor:	0.005	CYP1A2-substrate:	0.246
CYP2C19-inhibitor:	0.014	CYP2C19-substrate:	0.795
CYP2C9-inhibitor:	0.002	CYP2C9-substrate:	0.124
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.142
CYP3A4-inhibitor:	0.57	CYP3A4-substrate:	0.581

ADMET: Excretion

Clearance (CL):

2.543

Half-life (T1/2):

0.541

ADMET: Toxicity

hERG Blockers:	0.057	Human Hepatotoxicity (H-HT):	0.912
Drug-inuced Liver Injury (DILI):	0.033	AMES Toxicity:	0.047
Rat Oral Acute Toxicity:	0.087	Maximum Recommended Daily Dose:	0.558
Skin Sensitization:	0.622	Carcinogencity:	0.049
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.121

*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		0.609			D06BQU		0.246
ENC004854		0.605			D0B8UJ		0.232
ENC003820		0.518			D0T5BC		0.225
ENC003819		0.462			D0H3KI		0.222
ENC001847		0.352			D02VCJ		0.219
ENC001625		0.338			D0B1IP		0.213
ENC005616		0.305			D01TNW		0.210
ENC005126		0.302			D0D0SH		0.209
ENC002201		0.300			D05ZYM		0.208
ENC002883		0.296			D0TC7C		0.207

*Note: the compound similarity was calculated by RDKIT.