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 Rb2
	Molecular Formula	C53H90O22
	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-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C
	InChI	InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1
	InChIKey	NODILNFGTFIURN-GZPRDHCNSA-N
	Synonyms	Ginsenoside Rb2; 11021-13-9; Ginsenoside C; GinsenosideRb2; Ginsenoside-Rb2; NSC 308878; CHEBI:77152; (20S)-ginsenoside Rb2; N219O0L31C; UNII-N219O0L31C; NSC-308878; EINECS 234-251-4; MFCD00221755; CHEMBL449303; HY-N0040; BDBM50450908; Ginsenoside Rb2, analytical standard; s9079; AKOS037514668; CCG-270635; CS-3830; DB06748; NCGC00485981-01; AC-34662; AS-56619; 021G139; Q27891169; (3beta,12beta)-20-{[6-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside; .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-20-((6-O-.ALPHA.-L-ARABINOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-; 20-((6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy)-12beta-hydroxydammar-24-en-3beta-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside; 20-[alpha-L-arabinopyranosyl-(1->2)-beta-D glucopyranosyloxy]-3beta-[beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy]dammar-24-en-12beta-ol; beta-D-Glucopyranoside, (3-beta,12-beta)-20-((6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-; GINSENOSIDE RB2 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC]
	CAS	11021-13-9
	PubChem CID	6917976
	ChEMBL ID	CHEMBL449303

*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:	1079.3	ALogp:	0.3
HBD:	14	HBA:	22
Rotatable Bonds:	15	Lipinski's rule of five:	Rejected
Polar Surface Area:	357.0	Aromatic Rings:	8
Heavy Atoms:	75	QED Weighted:	0.069

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.046	MDCK Permeability:	0.00012679
Pgp-inhibitor:	0.998	Pgp-substrate:	0.05
Human Intestinal Absorption (HIA):	0.997	20% Bioavailability (F20%):	0.842
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.029	Plasma Protein Binding (PPB):	72.60%
Volume Distribution (VD):	-0.15	Fu:	11.26%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.083
CYP2C19-inhibitor:	0	CYP2C19-substrate:	0.07
CYP2C9-inhibitor:	0	CYP2C9-substrate:	0.004
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.05
CYP3A4-inhibitor:	0.005	CYP3A4-substrate:	0.003

ADMET: Excretion

Clearance (CL):

0.089

Half-life (T1/2):

0.714

ADMET: Toxicity

hERG Blockers:	0.337	Human Hepatotoxicity (H-HT):	0.089
Drug-inuced Liver Injury (DILI):	0.003	AMES Toxicity:	0.059
Rat Oral Acute Toxicity:	0.076	Maximum Recommended Daily Dose:	0.002
Skin Sensitization:	0.925	Carcinogencity:	0.006
Eye Corrosion:	0.003	Eye Irritation:	0.011
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
ENC002245		0.906			D0P2IT		0.494
ENC001933		0.894			D07QQD		0.482
ENC002655		0.859			D04MRG		0.465
ENC002180		0.841			D0A8RX		0.459
ENC001938		0.729			D07ORO		0.388
ENC001939		0.688			D07XBE		0.375
ENC000865		0.543			D0P6IK		0.340
ENC001918		0.509			D0AD5C		0.338
ENC002246		0.462			D07BSE		0.337
ENC002265		0.437			D07TGN		0.336

*Note: the compound similarity was calculated by RDKIT.