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 rb1
	Molecular Formula	C54H92O23
	IUPAC Name*	(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-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]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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]([C@H](O8)CO)O)O)O)O)O)O)C
	InChI	InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,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-,49-,51-,52+,53+,54-/m0/s1
	InChIKey	GZYPWOGIYAIIPV-JBDTYSNRSA-N
	Synonyms	Ginsenoside rb1; Gynosaponin C; 41753-43-9; Gypenoside III; Sanchinoside E1; Arasaponin E1; Panax saponin E; Pseudoginsenoside D; ginsenoside-Rb1; Panaxsaponin E; (20S)-ginsenoside Rb1; CHEMBL501515; GRb 1; CHEBI:67989; Sanchinoside Rb1; 7413S0WMH6; Notoginsenoside Rb1; 2-O-beta-Glucopyranosyl-(3beta,12beta)-20-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl beta-D-glucopyranoside; GinsenosideRb1; EINECS 255-532-8; MFCD00133367; Panaxoside Rb1; 2-O-beta-Glucopyranosyl-(3beta,12beta)-20-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl-beta-D-glucopyranoside; UNII-7413S0WMH6; Gypenoside cento; NSC-310103; NSC 310103; GSRb1; GS-Rb1; 20(S)-ginsenoside Rb1; Ginsenoside Rb1 - 94%; BIDD:ER0108; GINSENOSIDE RB1 [USP-RS]; GINSENOSIDE RB1 [WHO-DD]; DTXSID401316929; HMS3885O12; EX-A6786; HY-N0039; BDBM50317541; s3924; AKOS025311537; CCG-270640; CS-3829; DB06749; NCGC00347398-04; BS-32417; XG164977; C20713; 753G439; Q-100470; Ginsenoside Rb1, primary pharmaceutical reference standard; Ginsenoside Rb1, European Pharmacopoeia (EP) Reference Standard; (3beta,12beta)-20-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside; (3beta,12beta)-20-{[6-O-(beta-D-glucopyranosyl)-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-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-; 3beta-[beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy]-20-[beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy]dammar-24-en-12beta-ol; beta-D-Glucopyranoside, (3-beta,12-beta)-20-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-; GINSENOSIDE RB1 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC]
	CAS	41753-43-9
	PubChem CID	9898279
	ChEMBL ID	CHEMBL501515

*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:	1109.3	ALogp:	0.3
HBD:	15	HBA:	23
Rotatable Bonds:	16	Lipinski's rule of five:	Rejected
Polar Surface Area:	377.0	Aromatic Rings:	8
Heavy Atoms:	77	QED Weighted:	0.061

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.227	MDCK Permeability:	0.00021008
Pgp-inhibitor:	0.994	Pgp-substrate:	0.031
Human Intestinal Absorption (HIA):	0.999	20% Bioavailability (F20%):	0.979
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.02	Plasma Protein Binding (PPB):	70.22%
Volume Distribution (VD):	-0.229	Fu:	11.65%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.042
CYP2C19-inhibitor:	0	CYP2C19-substrate:	0.067
CYP2C9-inhibitor:	0	CYP2C9-substrate:	0.003
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.045
CYP3A4-inhibitor:	0.004	CYP3A4-substrate:	0.003

ADMET: Excretion

Clearance (CL):

0.086

Half-life (T1/2):

0.769

ADMET: Toxicity

hERG Blockers:	0.311	Human Hepatotoxicity (H-HT):	0.076
Drug-inuced Liver Injury (DILI):	0.003	AMES Toxicity:	0.056
Rat Oral Acute Toxicity:	0.071	Maximum Recommended Daily Dose:	0.001
Skin Sensitization:	0.902	Carcinogencity:	0.006
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.051

*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		0.976			D0A8RX		0.495
ENC001894		0.894			D0P2IT		0.485
ENC002655		0.856			D07QQD		0.479
ENC002180		0.856			D04MRG		0.473
ENC001938		0.712			D07XBE		0.430
ENC001939		0.671			D07ORO		0.376
ENC000865		0.531			D0AD5C		0.336
ENC001918		0.491			D07BSE		0.336
ENC002246		0.451			D0P6IK		0.330
ENC002797		0.405			D07TGN		0.325

*Note: the compound similarity was calculated by RDKIT.