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	Martinoside
	Molecular Formula	C31H40O15
	IUPAC Name*	[(2R,3R,4S,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
	SMILES	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O
	InChI	InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24+,25+,26+,27+,28+,29-,30+,31-/m0/s1
	InChIKey	WLWAYPFRKDSFCL-PAQNRFGGSA-N
	Synonyms	martinoside
	CAS	NA
	PubChem CID	13989933
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Cinnamic acids and deriva Subclass: Hydroxycinnamic acids and Direct Parent: Coumaric acids and deriva	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:	652.6	ALogp:	0.1
HBD:	7	HBA:	15
Rotatable Bonds:	13	Lipinski's rule of five:	Rejected
Polar Surface Area:	223.0	Aromatic Rings:	4
Heavy Atoms:	46	QED Weighted:	0.119

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.461	MDCK Permeability:	0.00005340
Pgp-inhibitor:	0.039	Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.958	20% Bioavailability (F20%):	0.039
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.064	Plasma Protein Binding (PPB):	95.81%
Volume Distribution (VD):	0.36	Fu:	6.28%

ADMET: Metabolism

CYP1A2-inhibitor:	0.048	CYP1A2-substrate:	0.134
CYP2C19-inhibitor:	0.07	CYP2C19-substrate:	0.244
CYP2C9-inhibitor:	0.064	CYP2C9-substrate:	0.295
CYP2D6-inhibitor:	0.024	CYP2D6-substrate:	0.227
CYP3A4-inhibitor:	0.089	CYP3A4-substrate:	0.076

ADMET: Excretion

Clearance (CL):

1.55

Half-life (T1/2):

0.865

ADMET: Toxicity

hERG Blockers:	0.423	Human Hepatotoxicity (H-HT):	0.37
Drug-inuced Liver Injury (DILI):	0.163	AMES Toxicity:	0.252
Rat Oral Acute Toxicity:	0.035	Maximum Recommended Daily Dose:	0.009
Skin Sensitization:	0.947	Carcinogencity:	0.039
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.076

*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
ENC002582		0.396			D0TC7C		0.460
ENC001546		0.379			D0I9HF		0.441
ENC002201		0.368			D0KN2M		0.303
ENC001416		0.367			D0Z2LG		0.303
ENC001567		0.358			D09LBS		0.303
ENC001625		0.350			D0H0SJ		0.291
ENC001560		0.344			D04RYU		0.286
ENC004073		0.337			D0AD5C		0.283
ENC002950		0.333			D01TNW		0.281
ENC001848		0.331			D09NIB		0.281

*Note: the compound similarity was calculated by RDKIT.