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 F2
	Molecular Formula	C42H72O13
	IUPAC Name*	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(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]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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
	InChI	InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1
	InChIKey	SWIROVJVGRGSPO-JBVRGBGGSA-N
	Synonyms	ginsenoside F2; 62025-49-4; CHEMBL1095007; CHEBI:77145; 20(S)-Ginsenoside-F2; ginsenoside-F2; Sg(S)-ginsenoside f2; (20S)-ginsenoside F2; SCHEMBL17576511; DTXSID20432763; BDBM50317538; MFCD06410948; s9044; ZINC96095534; AKOS037514666; CCG-270474; HY-125848; CS-0009605; C20779; 025S494; Q-100717; Q27146699; 3beta,20-bis(beta-D-glucopyranosyloxy)dammar-24-en-12beta-ol; (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(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]oxane-3,4,5-triol; (3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl beta-D-glucopyranoside
	CAS	62025-49-4
	PubChem CID	9918692
	ChEMBL ID	CHEMBL1095007

*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:	785.0	ALogp:	4.0
HBD:	9	HBA:	13
Rotatable Bonds:	10	Lipinski's rule of five:	Rejected
Polar Surface Area:	219.0	Aromatic Rings:	6
Heavy Atoms:	55	QED Weighted:	0.115

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.491	MDCK Permeability:	0.00003590
Pgp-inhibitor:	0.998	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.877	20% Bioavailability (F20%):	0.8
30% Bioavailability (F30%):	0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	Plasma Protein Binding (PPB):	81.16%
Volume Distribution (VD):	0.373	Fu:	8.01%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.113
CYP2C19-inhibitor:	0.001	CYP2C19-substrate:	0.49
CYP2C9-inhibitor:	0.004	CYP2C9-substrate:	0.026
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.078
CYP3A4-inhibitor:	0.025	CYP3A4-substrate:	0.043

ADMET: Excretion

Clearance (CL):

0.75

Half-life (T1/2):

0.62

ADMET: Toxicity

hERG Blockers:	0.147	Human Hepatotoxicity (H-HT):	0.15
Drug-inuced Liver Injury (DILI):	0.007	AMES Toxicity:	0.053
Rat Oral Acute Toxicity:	0.102	Maximum Recommended Daily Dose:	0.019
Skin Sensitization:	0.908	Carcinogencity:	0.007
Eye Corrosion:	0.003	Eye Irritation:	0.014
Respiratory Toxicity:	0.666

*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		0.862			D04MRG		0.461
ENC002180		0.831			D07QQD		0.457
ENC002655		0.831			D0P2IT		0.430
ENC000865		0.739			D04RYU		0.382
ENC002245		0.729			D03MTN		0.380
ENC001894		0.729			D07ORO		0.366
ENC001933		0.712			D0A8RX		0.352
ENC001918		0.675			D0YV1Q		0.333
ENC002246		0.614			D0Y3MO		0.328
ENC002265		0.485			D04NDM		0.325

*Note: the compound similarity was calculated by RDKIT.