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	beta-Sitosterol acetate
	Molecular Formula	C31H52O2
	IUPAC Name*	[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
	SMILES	CC[C@H](CC[C@@H](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)C(C)C
	InChI	InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1
	InChIKey	PBWOIPCULUXTNY-LBKBYZTLSA-N
	Synonyms	beta-Sitosterol acetate; 915-05-9; Sitosterol acetate; Sitosteryl acetate; beta-Sitosteryl acetate; .beta.-Sitosterol acetate; Stigmast-5-en-3-ol, acetate; Acetyl-.beta.-sitosterol; .beta.-Sitosteryl acetate; 3beta-Acetoxystigmast-5-ene; .beta.-Sitosterol 3-acetate; 3.beta.-Acetoxystigmast-5-ene; Stigmast-5-en-3beta-yl acetate; Stigmast-5-en-3.beta.-yl acetate; Stigmast-5-en-3.beta.-ol, acetate; NSC 11922; TWI48DH01E; CHEBI:69433; NSC11922; NSC-11922; beta-Sitosterol Acetate (contains Campesterol Acetate); [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate; Acetyl-beta-sitosterol; beta-Sitosterol 3-acetate; SITOSTEROL,BETA, ACETATE; Stigmast-5-en-3-ol, acetate, (3.beta.)-; Stigmast-5-en-3-beta-yl acetate; Stigmast-5-en-3beta-ol, acetate; Sitosterol,.beta., acetate; UNII-TWI48DH01E; Stigmast-5-en-3-yl acetate #; beta-sitosterol 3-O-acetate; EINECS 213-019-6; SITOSTEROL, ACETATE; .beta.-Sitosterol, acetate; SCHEMBL168092; CHEMBL2298951; DTXSID70894094; O-ACETYL-.BETA.-SITOSTEROL; ZINC4428296; MFCD00083497; BETA-SITOSTERYL ACETATE [INCI]; .BETA.-SITOSTEROL ACETATE [MI]; Stigmast-5-en-3-ol, acetate, (3beta)-; STIGMAST-5-ENE-3.BETA.-OL ACETATE; S0221; T73064; Q27137775; STIGMAST-5-EN-3-OL, 3-ACETATE, (3.BETA.)-
	CAS	915-05-9
	PubChem CID	5354503
	ChEMBL ID	CHEMBL2298951

*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:	456.7	ALogp:	9.9
HBD:	0	HBA:	2
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	26.3	Aromatic Rings:	4
Heavy Atoms:	33	QED Weighted:	0.258

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.673	MDCK Permeability:	0.00001480
Pgp-inhibitor:	0.991	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.001	20% Bioavailability (F20%):	0.883
30% Bioavailability (F30%):	0.139

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.054	Plasma Protein Binding (PPB):	91.53%
Volume Distribution (VD):	1.413	Fu:	1.21%

ADMET: Metabolism

CYP1A2-inhibitor:	0.065	CYP1A2-substrate:	0.204
CYP2C19-inhibitor:	0.155	CYP2C19-substrate:	0.879
CYP2C9-inhibitor:	0.178	CYP2C9-substrate:	0.14
CYP2D6-inhibitor:	0.306	CYP2D6-substrate:	0.274
CYP3A4-inhibitor:	0.616	CYP3A4-substrate:	0.658

ADMET: Excretion

Clearance (CL):

3.773

Half-life (T1/2):

0.032

ADMET: Toxicity

hERG Blockers:	0.796	Human Hepatotoxicity (H-HT):	0.213
Drug-inuced Liver Injury (DILI):	0.907	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.002	Maximum Recommended Daily Dose:	0.13
Skin Sensitization:	0.975	Carcinogencity:	0.138
Eye Corrosion:	0.853	Eye Irritation:	0.7
Respiratory Toxicity:	0.382

*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
ENC001475		0.825			D0Y7LD		0.794
ENC001107		0.794			D0B4RU		0.505
ENC001008		0.794			D06CNP		0.438
ENC001846		0.750			D0K0EK		0.389
ENC003369		0.750			D0M4WA		0.384
ENC001942		0.702			D07BSQ		0.384
ENC000961		0.676			D02CJX		0.383
ENC001769		0.659			D03ZTE		0.377
ENC001764		0.657			D0G3SH		0.377
ENC002882		0.657			D0W5LS		0.362

*Note: the compound similarity was calculated by RDKIT.