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	Cholesteryl acetate
	Molecular Formula	C29H48O2
	IUPAC Name*	[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
	SMILES	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
	InChI	InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
	InChIKey	XUGISPSHIFXEHZ-VEVYEIKRSA-N
	Synonyms	Cholesteryl acetate; 604-35-3; Cholesterol acetate; 3b-Acetoxycholest-5-ene; Cholesterin acetate; 3beta-Acetoxycholest-5-ene; Cholesterol 3-acetate; (-)-Cholesteryl acetate; Cholest-5-en-3beta-ol acetate; Cholest-5-en-3beta-yl acetate; 3-Cholesteryl acetate; Cholesterylacetate; OTA9A3781T; CHEBI:78242; Cholesterol, acetate; (3beta)-cholest-5-en-3-yl acetate; Cholest-5-en-3-beta-yl acetate; NSC 8799; MFCD00003636; Cholest-5-en-3-ol (3.beta.)-, acetate; Acetic Acid Cholesterol Ester; Cholest-5-en-3-yl acetate #; UNII-OTA9A3781T; NSC-8799; CCRIS 5350; Acetyl Cholesterol; EINECS 210-066-4; 3a-Cholesterol acetate; Cholesterol 3b-acetate; AI3-24120; cholesterol 3beta-acetate; Cholesteryl acetate, 97%; SCHEMBL25655; Cholest-5-en-3b-ol acetate; Cholest-5-en-3b-yl acetate; CHEMBL3138728; DTXSID60889358; CHOLESTERYL ACETATE [INCI]; (3b)-Cholest-5-en-3-ol acetate; CHOLESTEROL 3.BETA.-ACETATE; ZINC3861169; (3beta)-cholest-5-en-3-ol acetate; LMST01010245; s4968; ACETIC ACID, CHOLESTEROL ESTER; AKOS015955666; Cholest-5-en-3-ol (3beta)-, acetate; s10712; (3I(2))-cholest-5-en-3-yl ethanoate; [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate; AS-57181; Cholest-5-en-3-ol (3beta)-, 3-acetate; CS-0030699; Cholest-5-en-3-ol (3.beta.)-, 3-acetate; A868978; CHOLEST-5-ENE-3-OL (3.BETA.)-, ACETATE; W-105252; Q27147700; (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate; (3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate; [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate; cholest-5-en-3-yl acetate; Chloesteryl acetate; Acetic acid cholesteryl ester; Cholesterol Acetate
	CAS	604-35-3
	PubChem CID	2723897
	ChEMBL ID	CHEMBL3138728

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: Steroid esters Direct Parent: Cholesteryl esters	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:	428.7	ALogp:	9.1
HBD:	0	HBA:	2
Rotatable Bonds:	7	Lipinski's rule of five:	Rejected
Polar Surface Area:	26.3	Aromatic Rings:	4
Heavy Atoms:	31	QED Weighted:	0.304

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.612	MDCK Permeability:	0.00001750
Pgp-inhibitor:	0.986	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.001	20% Bioavailability (F20%):	0.902
30% Bioavailability (F30%):	0.08

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.106	Plasma Protein Binding (PPB):	92.79%
Volume Distribution (VD):	1.464	Fu:	1.45%

ADMET: Metabolism

CYP1A2-inhibitor:	0.083	CYP1A2-substrate:	0.154
CYP2C19-inhibitor:	0.183	CYP2C19-substrate:	0.728
CYP2C9-inhibitor:	0.259	CYP2C9-substrate:	0.373
CYP2D6-inhibitor:	0.232	CYP2D6-substrate:	0.311
CYP3A4-inhibitor:	0.595	CYP3A4-substrate:	0.343

ADMET: Excretion

Clearance (CL):

4.02

Half-life (T1/2):

0.032

ADMET: Toxicity

hERG Blockers:	0.683	Human Hepatotoxicity (H-HT):	0.308
Drug-inuced Liver Injury (DILI):	0.902	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.003	Maximum Recommended Daily Dose:	0.286
Skin Sensitization:	0.976	Carcinogencity:	0.207
Eye Corrosion:	0.772	Eye Irritation:	0.654
Respiratory Toxicity:	0.847

*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
ENC001647		0.825			D0Y7LD		0.657
ENC000125		0.783			D0B4RU		0.531
ENC003369		0.702			D06CNP		0.457
ENC001846		0.702			D0K0EK		0.408
ENC000961		0.660			D07BSQ		0.402
ENC001008		0.657			D02CJX		0.400
ENC001107		0.657			D03ZTE		0.393
ENC001942		0.585			D0G3SH		0.393
ENC005068		0.563			D0M4WA		0.388
ENC001769		0.555			D0K5WS		0.378

*Note: the compound similarity was calculated by RDKIT.