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	(2,3,4,5,6-Pentaacetyloxycyclohexyl) acetate
	Molecular Formula	C18H24O12
	IUPAC Name*	(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate
	SMILES	CC(=O)OC1C(C(C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
	InChI	InChI=1S/C18H24O12/c1-7(19)25-13-14(26-8(2)20)16(28-10(4)22)18(30-12(6)24)17(29-11(5)23)15(13)27-9(3)21/h13-18H,1-6H3
	InChIKey	SQUHHTBVTRBESD-UHFFFAOYSA-N
	Synonyms	1254-38-2; myo-Inositol Hexaacetate; Myo-inositol, hexaacetate; (2,3,4,5,6-pentaacetyloxycyclohexyl) acetate; 1,2,3,4,5,6-Hexa-O-acetyl-myo-inositol; neo-Inositol hexaacetate; 18779-57-2; Cyclohexane-1,2,3,4,5,6-hexayl hexaacetate; 20097-40-9; 1-O,2-O,3-O,4-O,5-O,6-O-Hexaacetyl-muco-inositol; Myoinositol hexaacetate; (1R,2R,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexaacetate; 1-Hoami; Mesoinositol hexaacetate; Inositol, hexaacetate, myo-; Hexakis-O-acetyl-myo-inositol; inositol hexaacetate; 1,2,3,4,5,6-Hexaacetylinositol; cis-Inositol hexaacetate; epi-Inositol hexaacetate; allo-Inositol hexaacetate; muco-Inositol hexaacetate; scyllo-Inositol hexaacetate; D-chiro-Inositol hexaacetate; 29267-04-7; SCHEMBL1266094; SCHEMBL7151553; SCHEMBL7151917; SCHEMBL7152812; SCHEMBL7154470; SCHEMBL8329413; SCHEMBL8358880; SCHEMBL21510391; DTXSID40925122; NSC21068; NSC-21068; NSC232032; AKOS030241399; ZINC100052961; ZINC238778162; NSC-232032; 20108-71-8; 29307-62-8; CS-0443276; FT-0670352; 2,3,4,5,6-Pentakis(acetyloxy)cyclohexyl acetate #; W-200987; 1beta,2alpha,3beta,4beta,5beta,6alpha-Cyclohexanehexol hexaacetate; 20108-52-5; 29267-03-6
	CAS	1254-38-2
	PubChem CID	228282
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Hexacarboxylic acids and Direct Parent: Hexacarboxylic acids and	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:	432.4	ALogp:	-0.3
HBD:	0	HBA:	12
Rotatable Bonds:	12	Lipinski's rule of five:	Rejected
Polar Surface Area:	158.0	Aromatic Rings:	1
Heavy Atoms:	30	QED Weighted:	0.41

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.21	MDCK Permeability:	0.00013017
Pgp-inhibitor:	0.966	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	1	20% Bioavailability (F20%):	0.109
30% Bioavailability (F30%):	0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.104	Plasma Protein Binding (PPB):	24.73%
Volume Distribution (VD):	0.799	Fu:	56.99%

ADMET: Metabolism

CYP1A2-inhibitor:	0.035	CYP1A2-substrate:	0.002
CYP2C19-inhibitor:	0.006	CYP2C19-substrate:	0.048
CYP2C9-inhibitor:	0	CYP2C9-substrate:	0.005
CYP2D6-inhibitor:	0.975	CYP2D6-substrate:	0.031
CYP3A4-inhibitor:	0.026	CYP3A4-substrate:	0.054

ADMET: Excretion

Clearance (CL):

2.505

Half-life (T1/2):

0.516

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.616
Drug-inuced Liver Injury (DILI):	0.888	AMES Toxicity:	0.065
Rat Oral Acute Toxicity:	0.041	Maximum Recommended Daily Dose:	0.005
Skin Sensitization:	0.07	Carcinogencity:	0.042
Eye Corrosion:	0.915	Eye Irritation:	0.94
Respiratory Toxicity:	0.001

*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
ENC001032		0.306			D0L2UN		0.429
ENC001010		0.286			D0OL7F		0.310
ENC002259		0.254			D09SIK		0.310
ENC003484		0.250			D06IGU		0.272
ENC001480		0.247			D0WP0B		0.226
ENC002467		0.247			D0Q6DX		0.219
ENC005487		0.242			D0C4RB		0.191
ENC003485		0.239			D0J5TS		0.190
ENC006083		0.227			D0X7XG		0.180
ENC003104		0.226			D0G7KJ		0.179

*Note: the compound similarity was calculated by RDKIT.