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 Rc
	Molecular Formula	C53H90O22
	IUPAC Name*	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-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-3-yl]oxy]-4,5-dihydroxy-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@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)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)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(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	JDCPEKQWFDWQLI-LUQKBWBOSA-N
	Synonyms	Ginsenoside Rc; 11021-14-0; Panaxoside RC; ginsenoside-Rc; NSC 310104; CHEBI:77154; 0K83B0L786; GinsenosideRc; UNII-0K83B0L786; NSC-310104; EINECS 234-253-5; MFCD00133368; BRN 1677618; CHEMBL451702; DTXSID60911542; EX-A6779; HY-N0042; s9266; AKOS037514670; CCG-270633; CS-3837; NCGC00485983-01; AC-34659; AS-56539; 021G140; Q27146714; (3beta,12beta)-20-{[6-O-(alpha-L-arabinofuranosyl)-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-ARABINOFURANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANOSYL-; 20-((6-O-alpha-L-Arabinofuranosyl-beta-D-glucopyranosyl)oxy)-12beta-hydroxydammar-24-en-3beta-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside; 20-[alpha-L-arabinofuranosyl-(1->2)-beta-D glucopyranosyloxy]-3beta-[beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy]dammar-24-en-12beta-ol; GINSENOSIDE RC (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC]
	CAS	11021-14-0
	PubChem CID	12855889
	ChEMBL ID	CHEMBL451702

*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:	0.9
HBD:	14	HBA:	22
Rotatable Bonds:	16	Lipinski's rule of five:	Rejected
Polar Surface Area:	357.0	Aromatic Rings:	8
Heavy Atoms:	75	QED Weighted:	0.065

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.154	MDCK Permeability:	0.00020508
Pgp-inhibitor:	0.992	Pgp-substrate:	0.04
Human Intestinal Absorption (HIA):	0.996	20% Bioavailability (F20%):	0.972
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.016	Plasma Protein Binding (PPB):	72.12%
Volume Distribution (VD):	-0.18	Fu:	11.38%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.056
CYP2C19-inhibitor:	0	CYP2C19-substrate:	0.074
CYP2C9-inhibitor:	0	CYP2C9-substrate:	0.005
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.048
CYP3A4-inhibitor:	0.006	CYP3A4-substrate:	0.004

ADMET: Excretion

Clearance (CL):

0.141

Half-life (T1/2):

0.746

ADMET: Toxicity

hERG Blockers:	0.287	Human Hepatotoxicity (H-HT):	0.076
Drug-inuced Liver Injury (DILI):	0.005	AMES Toxicity:	0.065
Rat Oral Acute Toxicity:	0.109	Maximum Recommended Daily Dose:	0.001
Skin Sensitization:	0.938	Carcinogencity:	0.007
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.108

*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
ENC001933		0.976			D0A8RX		0.507
ENC001894		0.906			D0P2IT		0.494
ENC002180		0.877			D07QQD		0.487
ENC002655		0.868			D04MRG		0.483
ENC001938		0.729			D07XBE		0.413
ENC001939		0.688			D07ORO		0.383
ENC000865		0.543			D0AD5C		0.343
ENC001918		0.502			D07BSE		0.342
ENC002246		0.462			D0P6IK		0.336
ENC002797		0.413			D07TGN		0.331

*Note: the compound similarity was calculated by RDKIT.