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	Protopanaxatriol
	Molecular Formula	C30H52O4
	IUPAC Name*	(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-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
	InChI	InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1
	InChIKey	SHCBCKBYTHZQGZ-CJPZEJHVSA-N
	Synonyms	(20S)-Protopanaxatriol; 34080-08-5; Protopanaxatriol; 20(S)-protopanaxatriol; Protopanaxtriol; 20S-Protopanaxatriol; g-PPT; ZMK19P3WMP; 20(S)-APPT; CHEBI:75951; dammar-24-ene-3beta,6alpha,12beta,20-tetrol; (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol; hemomex-s; MFCD11041271; UNII-ZMK19P3WMP; CHEMBL255683; SCHEMBL12935862; DTXSID30955635; 1453-93-6; HY-N0835; PANAXOSIDE A AGLYCONE A.PHI.; ZINC43606386; AKOS030526137; protopanaxatriol-type ginsenoside aglycone; AC-33941; AS-56622; C20716; Q27896342; (3beta,6alpha,12beta)-dammar-24-ene-3,6,12,20-tetrol; Dammar-24-ene-3,6,12,20-tetrol, (3beta,6alpha,12beta)-; (3.BETA.,6.ALPHA.,12.BETA.)-DAMMAR-24-ENE-3,6,12,20-TETROL; DAMMAR-24-ENE-3,6,12,20-TETROL, (3.BETA.,6.ALPHA.,12.BETA.)-; DAMMAR-24-ENE-3.BETA.,6.ALPHA.,12.BETA.,20-TETROL, (20S)-
	CAS	34080-08-5
	PubChem CID	11468733
	ChEMBL ID	CHEMBL255683

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Triterpenoids Direct Parent: Triterpenoids	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:	476.7	ALogp:	5.9
HBD:	4	HBA:	4
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	80.9	Aromatic Rings:	4
Heavy Atoms:	34	QED Weighted:	0.394

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.811	MDCK Permeability:	0.00003080
Pgp-inhibitor:	0.982	Pgp-substrate:	0.157
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.906
30% Bioavailability (F30%):	0.855

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.092	Plasma Protein Binding (PPB):	89.87%
Volume Distribution (VD):	0.986	Fu:	4.19%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.142
CYP2C19-inhibitor:	0.035	CYP2C19-substrate:	0.896
CYP2C9-inhibitor:	0.161	CYP2C9-substrate:	0.29
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.098
CYP3A4-inhibitor:	0.535	CYP3A4-substrate:	0.281

ADMET: Excretion

Clearance (CL):

5.648

Half-life (T1/2):

0.164

ADMET: Toxicity

hERG Blockers:	0.087	Human Hepatotoxicity (H-HT):	0.351
Drug-inuced Liver Injury (DILI):	0.011	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.54	Maximum Recommended Daily Dose:	0.32
Skin Sensitization:	0.62	Carcinogencity:	0.01
Eye Corrosion:	0.109	Eye Irritation:	0.098
Respiratory Toxicity:	0.97

*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		0.694			D0X7XG		0.421
ENC001918		0.680			D0OR2L		0.290
ENC000865		0.600			D0G3SH		0.275
ENC001939		0.488			D03ZTE		0.275
ENC005285		0.460			D0M4WA		0.265
ENC005283		0.460			D03MTN		0.255
ENC001938		0.442			D04SFH		0.254
ENC001478		0.421			D0Y2YP		0.252
ENC005284		0.416			D0H2MO		0.250
ENC002655		0.374			D0KR5B		0.248

*Note: the compound similarity was calculated by RDKIT.