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	BE-14324-113
	Molecular Formula	C37H57NO14
	IUPAC Name*	2-[[3,4,5-trihydroxy-6-[14-(4-hydroxy-5,6-dimethoxy-3-methylpyridin-2-yl)-3,5,7,12-tetramethyltetradeca-2,6,8,12-tetraen-4-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
	SMILES	CC=C(C)C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(C)C=C(C)C=CCC(C)=CCc1nc(OC)c(OC)c(O)c1C
	InChI	InChI=1S/C37H57NO14/c1-9-20(4)33(21(5)15-19(3)12-10-11-18(2)13-14-23-22(6)26(40)34(47-7)35(38-23)48-8)52-37-32(46)30(44)28(42)25(51-37)17-49-36-31(45)29(43)27(41)24(16-39)50-36/h9-10,12-13,15,21,24-25,27-33,36-37,39,41-46H,11,14,16-17H2,1-8H3,(H,38,40)/b12-10+,18-13+,19-15+,20-9+/t21-,24?,25?,27?,28?,29?,30?,31?,32?,33+,36?,37?/m1/s1
	InChIKey	ONDJAWAPNLRFQC-MPFQALCYSA-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:	739.86	ALogp:	1.1
HBD:	8	HBA:	15
Rotatable Bonds:	16	Lipinski's rule of five:	Rejected
Polar Surface Area:	230.1	Aromatic Rings:	3
Heavy Atoms:	52	QED Weighted:	0.089

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.425	MDCK Permeability:	0.00002960
Pgp-inhibitor:	0.183	Pgp-substrate:	0.991
Human Intestinal Absorption (HIA):	0.941	20% Bioavailability (F20%):	0.024
30% Bioavailability (F30%):	0.908

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.185	Plasma Protein Binding (PPB):	65.57%
Volume Distribution (VD):	0.783	Fu:	9.49%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.087
CYP2C19-inhibitor:	0.005	CYP2C19-substrate:	0.633
CYP2C9-inhibitor:	0	CYP2C9-substrate:	0.126
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.203
CYP3A4-inhibitor:	0.072	CYP3A4-substrate:	0.112

ADMET: Excretion

Clearance (CL):

1.182

Half-life (T1/2):

0.326

ADMET: Toxicity

hERG Blockers:	0.045	Human Hepatotoxicity (H-HT):	0.553
Drug-inuced Liver Injury (DILI):	0.038	AMES Toxicity:	0.187
Rat Oral Acute Toxicity:	0.049	Maximum Recommended Daily Dose:	0.085
Skin Sensitization:	0.041	Carcinogencity:	0.048
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.028

*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		0.806			D0TC7C		0.335
ENC003819		0.695			D0I9HF		0.323
ENC002660		0.613			D0A8RX		0.318
ENC004855		0.605			D0Y3MO		0.286
ENC001847		0.375			D0YV1Q		0.281
ENC002949		0.324			D0P2IT		0.274
ENC002950		0.324			D07QQD		0.271
ENC003397		0.316			D07BSE		0.259
ENC002269		0.315			D04NDM		0.259
ENC001938		0.315			D04MRG		0.258

*Note: the compound similarity was calculated by RDKIT.