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 Rh2
	Molecular Formula	C36H62O8
	IUPAC Name*	(2R,3R,4S,5S,6R)-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)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
	InChI	InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1
	InChIKey	CKUVNOCSBYYHIS-IRFFNABBSA-N
	Synonyms	Ginsenoside Rh2; 78214-33-2; 20(S)-Ginsenoside Rh2; (20S)-ginsenoside Rh2; 20(S)-Ginsenoside; Ginsenoside-Rh2; CHEBI:77147; 20S-Ginsenoside Rh2; 0JU44A5KWG; (2R,3R,4S,5S,6R)-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)oxane-3,4,5-triol; (20R)-Ginsenoside Rh2; 20(S)-Rh2; (3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl beta-D-glucopyranoside; (20R)Ginsenoside Rh2; GinsenosideRh2; 112246-15-8; (S)Ginsenoside-Rh2; 20S-GinsenosideRh2; UNII-0JU44A5KWG; GINSENOSIDE RH2(S); 20(S)- Ginsenoside Rh2; GINSENOSIDE 20-RH2; CHEMBL1783834; DTXSID70999457; 67400-17-3; HY-N0605; BDBM50023457; Ginsenoside Rh2, analytical standard; MFCD00800712; s9023; s9036; ZINC72129809; AKOS037514675; CCG-270259; CCG-270261; CS-3835; AC-33940; Ginsenoside Rh2; 20(s)-Ginsenoside Rh2; C22128; 20S-protopanaxdiol-3-O-beta-D- glucopyranoside; 214G332; Q-100827; Q27146703; 3-O-.BETA.-D-GLUCOPYRANOSYL-20(S)-PROTOPANAXADIOL; 3beta-(beta-D-glucopyranosyloxy)dammar-24-ene-3beta,20beta-diol; beta-D-Glucopyranoside, (3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl; .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-12,20-DIHYDROXYDAMMAR-24-EN-3-YL
	CAS	78214-33-2
	PubChem CID	119307
	ChEMBL ID	CHEMBL1783834

*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:	622.9	ALogp:	5.6
HBD:	6	HBA:	8
Rotatable Bonds:	7	Lipinski's rule of five:	Rejected
Polar Surface Area:	140.0	Aromatic Rings:	5
Heavy Atoms:	44	QED Weighted:	0.175

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.074	MDCK Permeability:	0.00001770
Pgp-inhibitor:	0.993	Pgp-substrate:	0.01
Human Intestinal Absorption (HIA):	0.03	20% Bioavailability (F20%):	0.623
30% Bioavailability (F30%):	0.932

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	Plasma Protein Binding (PPB):	88.49%
Volume Distribution (VD):	0.792	Fu:	5.76%

ADMET: Metabolism

CYP1A2-inhibitor:	0.004	CYP1A2-substrate:	0.13
CYP2C19-inhibitor:	0.007	CYP2C19-substrate:	0.815
CYP2C9-inhibitor:	0.043	CYP2C9-substrate:	0.058
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.086
CYP3A4-inhibitor:	0.121	CYP3A4-substrate:	0.152

ADMET: Excretion

Clearance (CL):

1.439

Half-life (T1/2):

0.352

ADMET: Toxicity

hERG Blockers:	0.083	Human Hepatotoxicity (H-HT):	0.213
Drug-inuced Liver Injury (DILI):	0.009	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.052	Maximum Recommended Daily Dose:	0.066
Skin Sensitization:	0.759	Carcinogencity:	0.009
Eye Corrosion:	0.004	Eye Irritation:	0.051
Respiratory Toxicity:	0.916

*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
ENC001939		0.797			D03MTN		0.404
ENC002246		0.776			D04RYU		0.354
ENC001938		0.739			D07QQD		0.347
ENC001918		0.688			D0P2IT		0.341
ENC002655		0.617			D04MRG		0.335
ENC002180		0.617			D0X7XG		0.331
ENC002152		0.600			D0AR3J		0.322
ENC002245		0.543			D0S0NK		0.309
ENC001894		0.543			D09HTS		0.306
ENC001933		0.531			D07ORO		0.299

*Note: the compound similarity was calculated by RDKIT.