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 F1
	Molecular Formula	C36H62O9
	IUPAC Name*	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-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]hept-5-en-2-yl]oxyoxane-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(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C
	InChI	InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1
	InChIKey	XNGXWSFSJIQMNC-FIYORUNESA-N
	Synonyms	Ginsenoside F1; 53963-43-2; GINSENOSIDEF1; 20(S)-ginsenoside F1; CHEBI:77150; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-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]hept-5-en-2-yl]oxyoxane-3,4,5-triol; MFCD06410947; (20S)-ginsenoside F1; CHEMBL584011; DTXSID00968777; HY-N0598; Ginsenoside F1, >=98% (HPLC); s9299; ZINC49722871; AKOS037514665; CCG-270314; CS-3842; AS-76768; C20780; 963G432; Q-100611; Q27146705; (beta,6alpha,12beta)-3,6,12-trihydroxydammar-24-en-20-yl beta-D-glucopyranoside
	CAS	53963-43-2
	PubChem CID	9809542
	ChEMBL ID	CHEMBL584011

*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:	638.9	ALogp:	4.3
HBD:	7	HBA:	9
Rotatable Bonds:	7	Lipinski's rule of five:	Rejected
Polar Surface Area:	160.0	Aromatic Rings:	5
Heavy Atoms:	45	QED Weighted:	0.204

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.189	MDCK Permeability:	0.00001640
Pgp-inhibitor:	0.997	Pgp-substrate:	0.273
Human Intestinal Absorption (HIA):	0.457	20% Bioavailability (F20%):	0.712
30% Bioavailability (F30%):	0.918

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.023	Plasma Protein Binding (PPB):	82.96%
Volume Distribution (VD):	0.591	Fu:	6.57%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.134
CYP2C19-inhibitor:	0.003	CYP2C19-substrate:	0.723
CYP2C9-inhibitor:	0.017	CYP2C9-substrate:	0.064
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.082
CYP3A4-inhibitor:	0.145	CYP3A4-substrate:	0.095

ADMET: Excretion

Clearance (CL):

1.41

Half-life (T1/2):

0.398

ADMET: Toxicity

hERG Blockers:	0.131	Human Hepatotoxicity (H-HT):	0.295
Drug-inuced Liver Injury (DILI):	0.008	AMES Toxicity:	0.019
Rat Oral Acute Toxicity:	0.244	Maximum Recommended Daily Dose:	0.044
Skin Sensitization:	0.771	Carcinogencity:	0.006
Eye Corrosion:	0.003	Eye Irritation:	0.017
Respiratory Toxicity:	0.964

*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
ENC002246		0.818			D0X7XG		0.352
ENC000865		0.688			D04RYU		0.351
ENC002152		0.680			D0AR3J		0.333
ENC001938		0.675			D0P2IT		0.332
ENC001939		0.605			D07QQD		0.328
ENC002655		0.568			D03MTN		0.323
ENC002180		0.568			D04MRG		0.313
ENC001894		0.509			D0P6IK		0.307
ENC002245		0.502			D0S0NK		0.305
ENC001933		0.491			D09HTS		0.298

*Note: the compound similarity was calculated by RDKIT.