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 Rd
	Molecular Formula	C48H82O18
	IUPAC Name*	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
	InChI	InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/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	RLDVZILFNVRJTL-IWFVLDDISA-N
	Synonyms	52705-93-8; Chikusetsusaponin FK7; Ginsenoside Rd; Gypenoside VIII; UNII-WB232T95AV; WB232T95AV; CHEMBL473659; CHEBI:67988; 2-O-beta-D-Glucopyranosyl-(3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12-hydroxydammara-24-en-3-yl-beta-D-glucopyranoside; Sanchinoside Rd; Panaxoside Rd; GS-Rd; G-Rd; (20S)-ginsenoside Rd; (GS)-Rd; GINSENOSIDE RD [INCI]; SCHEMBL669260; DTXSID301031221; HMS3885A14; HY-N0043; EINECS 258-118-5; BDBM50317539; s3931; AKOS037514671; ZINC253387933; CCG-270588; CS-3839; G0550; C20725; Q27136471; (3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside; (3beta,12beta,20S)-20-[(beta-D-glucopyranosyl)oxy]-3-[(beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl)oxy]dammar-24-en-12-ol; .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-20-(.BETA.-D-GLUCOPYRANOSYLOXY)-12-HYDROXYDAMMAR-24-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-; 3-O-(beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl)-20-O-beta-D-glucopyranosyl-20(S)-protopanaxadiol; b-D-Glucopyranoside,(3b,12b)-20-(b-D-glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl2-O-b-D-glucopyranosyl-; beta-D-Glucopyranoside, (3-beta,12-beta)-20-(beta-D-glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-; GINSENOSIDE RD (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC]
	CAS	52705-93-8
	PubChem CID	11679800
	ChEMBL ID	CHEMBL473659

*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:	2.4
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:	-5.911	MDCK Permeability:	0.00010949
Pgp-inhibitor:	0.998	Pgp-substrate:	0.012
Human Intestinal Absorption (HIA):	0.986	20% Bioavailability (F20%):	0.934
30% Bioavailability (F30%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.011	Plasma Protein Binding (PPB):	75.48%
Volume Distribution (VD):	0.075	Fu:	8.97%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.074
CYP2C19-inhibitor:	0	CYP2C19-substrate:	0.2
CYP2C9-inhibitor:	0	CYP2C9-substrate:	0.01
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.057
CYP3A4-inhibitor:	0.009	CYP3A4-substrate:	0.016

ADMET: Excretion

Clearance (CL):

0.529

Half-life (T1/2):

0.706

ADMET: Toxicity

hERG Blockers:	0.232	Human Hepatotoxicity (H-HT):	0.119
Drug-inuced Liver Injury (DILI):	0.005	AMES Toxicity:	0.056
Rat Oral Acute Toxicity:	0.09	Maximum Recommended Daily Dose:	0.003
Skin Sensitization:	0.866	Carcinogencity:	0.006
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.184

*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
ENC002655		0.894			D04MRG		0.540
ENC002245		0.877			D07QQD		0.518
ENC001933		0.856			D0P2IT		0.490
ENC001894		0.841			D0A8RX		0.459
ENC001938		0.831			D07ORO		0.405
ENC001939		0.781			D0AD5C		0.370
ENC000865		0.617			D07BSE		0.368
ENC001918		0.568			D04RYU		0.362
ENC002246		0.520			D04NDM		0.353
ENC002797		0.438			D03MTN		0.344

*Note: the compound similarity was calculated by RDKIT.