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	Gypenoside XVII
	Molecular Formula	C48H82O18
	IUPAC Name*	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
	SMILES	CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C
	InChI	InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1
	InChIKey	ZRBFCAALKKNCJG-SJYBZOGZSA-N
	Synonyms	Gypenoside XVII; 80321-69-3; GYPENOSIDE-XVII; Gynosaponin S; CHEBI:77155; Ginsenoside XVII; CHEMBL504441; DTXSID001317018; GP-17; HMS3887K09; HY-N0553; MFCD10566703; s9207; AKOS027251125; ZINC253387973; CCG-270587; CS-4163; AC-34605; C20736; Q27146716; (3beta,12beta)-20-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl beta-D-glucopyranoside
	CAS	80321-69-3
	PubChem CID	44584555
	ChEMBL ID	CHEMBL504441

*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: Triterpene saponins	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:	947.2	ALogp:	1.9
HBD:	12	HBA:	18
Rotatable Bonds:	13	Lipinski's rule of five:	Rejected
Polar Surface Area:	298.0	Aromatic Rings:	7
Heavy Atoms:	66	QED Weighted:	0.088

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.836	MDCK Permeability:	0.00009260
Pgp-inhibitor:	0.996	Pgp-substrate:	0.009
Human Intestinal Absorption (HIA):	0.984	20% Bioavailability (F20%):	0.965
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	Plasma Protein Binding (PPB):	76.72%
Volume Distribution (VD):	-0.035	Fu:	9.73%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.084
CYP2C19-inhibitor:	0.001	CYP2C19-substrate:	0.165
CYP2C9-inhibitor:	0	CYP2C9-substrate:	0.009
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.065
CYP3A4-inhibitor:	0.008	CYP3A4-substrate:	0.011

ADMET: Excretion

Clearance (CL):

0.417

Half-life (T1/2):

0.702

ADMET: Toxicity

hERG Blockers:	0.226	Human Hepatotoxicity (H-HT):	0.088
Drug-inuced Liver Injury (DILI):	0.005	AMES Toxicity:	0.063
Rat Oral Acute Toxicity:	0.109	Maximum Recommended Daily Dose:	0.006
Skin Sensitization:	0.922	Carcinogencity:	0.008
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.195

*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
ENC002180		0.894			D0P2IT		0.521
ENC002245		0.868			D04MRG		0.484
ENC001894		0.859			D07QQD		0.483
ENC001933		0.856			D0A8RX		0.466
ENC001938		0.831			D07ORO		0.377
ENC001939		0.725			D07XBE		0.346
ENC000865		0.617			D0AD5C		0.345
ENC001918		0.568			D04RYU		0.345
ENC002246		0.520			D07BSE		0.345
ENC002265		0.428			D04NDM		0.335

*Note: the compound similarity was calculated by RDKIT.