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	Ginsenoside Rg3
	Molecular Formula	C42H72O13
	IUPAC Name*	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C
	InChI	InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1
	InChIKey	RWXIFXNRCLMQCD-JBVRGBGGSA-N
	Synonyms	Ginsenoside Rg3; 14197-60-5; 20s-ginsenoside rg3; (20S)-Propanaxadiol; 20S-propanaxadiol; (20S)-ginsenoside Rg3; S-Ginsenoside Rg3; 20(S)-Ginsenoside Rg3; 20(S)-Ginsenoside-Rg3; 20(S)-Propanaxidiol; CHEMBL398412; CHEBI:67991; (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; 11019-45-7; 227D367Y57; (R)Ginsenoside-Rg3; ginsenoside 20-rg3; ginsenoside rg3, (s)-; ginsenoside rg3, (+)-; UNII-227D367Y57; Rg3; MFCD06410950; Ginsenoside Rg3,(S); 2'(R)-Ginsenoside-Rg3; GTPL7658; GINSENOSIDE RG3 [WHO-DD]; DTXSID101316982; HMS3886B14; BDBM50317537; Ginsenoside Rg3, analytical standard; s9022; ZINC96085900; Ginsenoside Rg3, >=98% (HPLC); AKOS037514674; CCG-270472; (3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside; AS-56617; Dammar-24-ene-12-beta,20-diol, 3-beta-((2-O-beta-D-glucopyranosyl-beta-D-glucopyransoyl)oxy)-; C20778; 197G605; Q-100154; Q27077807; .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-12,20-DIHYDROXYDAMMAR-24-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-; 3-O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-.BETA.-D-GLUCOPYRANOSYLDAMMAR-24-ENE-3.BETA.,12.BETA.,20S-TRIOL; beta-D-Glucopyranoside, (3-beta,12-beta)-12,20-dihydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-; dammar-24-ene-12beta,20-diol, 3-beta-((2-O-beta-D-glucopyranosyl-beta-D-glucopyransoyl)oxy)-
	CAS	14197-60-5
	PubChem CID	9918693
	ChEMBL ID	CHEMBL398412

*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:	785.0	ALogp:	4.0
HBD:	9	HBA:	13
Rotatable Bonds:	10	Lipinski's rule of five:	Rejected
Polar Surface Area:	219.0	Aromatic Rings:	6
Heavy Atoms:	55	QED Weighted:	0.115

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.461	MDCK Permeability:	0.00004740
Pgp-inhibitor:	0.998	Pgp-substrate:	0.009
Human Intestinal Absorption (HIA):	0.839	20% Bioavailability (F20%):	0.9
30% Bioavailability (F30%):	0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.008	Plasma Protein Binding (PPB):	81.38%
Volume Distribution (VD):	0.357	Fu:	7.48%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.1
CYP2C19-inhibitor:	0.001	CYP2C19-substrate:	0.48
CYP2C9-inhibitor:	0.004	CYP2C9-substrate:	0.024
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.063
CYP3A4-inhibitor:	0.04	CYP3A4-substrate:	0.065

ADMET: Excretion

Clearance (CL):

0.783

Half-life (T1/2):

0.659

ADMET: Toxicity

hERG Blockers:	0.098	Human Hepatotoxicity (H-HT):	0.142
Drug-inuced Liver Injury (DILI):	0.007	AMES Toxicity:	0.051
Rat Oral Acute Toxicity:	0.118	Maximum Recommended Daily Dose:	0.02
Skin Sensitization:	0.623	Carcinogencity:	0.009
Eye Corrosion:	0.003	Eye Irritation:	0.015
Respiratory Toxicity:	0.743

*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
ENC001938		0.862			D07QQD		0.463
ENC000865		0.797			D04MRG		0.461
ENC002180		0.781			D0P2IT		0.424
ENC002655		0.725			D04RYU		0.402
ENC001894		0.688			D03MTN		0.393
ENC002245		0.688			D07ORO		0.372
ENC001933		0.671			D0YV1Q		0.349
ENC002246		0.665			D0A8RX		0.345
ENC001918		0.605			D0Y3MO		0.342
ENC002152		0.488			D0P6IK		0.340

*Note: the compound similarity was calculated by RDKIT.