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	Stigmast-4-en-3-one
	Molecular Formula	C29H48O
	IUPAC Name*	(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
	SMILES	CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C
	InChI	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
	InChIKey	RUVUHIUYGJBLGI-XJZKHKOHSA-N
	Synonyms	Stigmast-4-en-3-one; Sitostenone; 1058-61-3; beta-sitostenone; 4-Stigmasten-3-one; CHEBI:68105; NSC 49082; 24-Eceo; 4-stigmasta-ene-3-one; .DELTA.4-Sitosterol-3-one; CHEMBL66926; SCHEMBL873360; 24-Ethyl-4-cholesten-3-one; 3-oxo-24-ethyl-cholest-4-ene; DTXSID50862519; Stigmast-4-en-3-one, (24xi)-; ZINC4073977; (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one; 67392-96-5; 24(R)-Stigmast-7,22 (E)-dien-3a-ol; Q27136596; (8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one; (8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
	CAS	1058-61-3
	PubChem CID	5484202
	ChEMBL ID	CHEMBL66926

*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: Stigmastanes and derivati Direct Parent: Stigmastanes and derivati	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:	412.7	ALogp:	9.3
HBD:	0	HBA:	1
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	17.1	Aromatic Rings:	4
Heavy Atoms:	30	QED Weighted:	0.403

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.783	MDCK Permeability:	0.00000831
Pgp-inhibitor:	0.957	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.978
30% Bioavailability (F30%):	0.931

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.36	Plasma Protein Binding (PPB):	92.99%
Volume Distribution (VD):	1.283	Fu:	1.26%

ADMET: Metabolism

CYP1A2-inhibitor:	0.092	CYP1A2-substrate:	0.546
CYP2C19-inhibitor:	0.196	CYP2C19-substrate:	0.924
CYP2C9-inhibitor:	0.247	CYP2C9-substrate:	0.301
CYP2D6-inhibitor:	0.111	CYP2D6-substrate:	0.345
CYP3A4-inhibitor:	0.642	CYP3A4-substrate:	0.797

ADMET: Excretion

Clearance (CL):

6.383

Half-life (T1/2):

0.172

ADMET: Toxicity

hERG Blockers:	0.875	Human Hepatotoxicity (H-HT):	0.25
Drug-inuced Liver Injury (DILI):	0.866	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.009	Maximum Recommended Daily Dose:	0.04
Skin Sensitization:	0.964	Carcinogencity:	0.131
Eye Corrosion:	0.958	Eye Irritation:	0.918
Respiratory Toxicity:	0.969

*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
ENC005239		1.000			D0Y7LD		0.694
ENC003458		0.729			D06XMU		0.596
ENC001008		0.694			D07BSQ		0.581
ENC001647		0.657			D02CJX		0.534
ENC003337		0.647			D0W5LS		0.528
ENC001170		0.640			D0Z1XD		0.500
ENC000961		0.583			D02AXG		0.487
ENC000125		0.548			D00AEQ		0.457
ENC001475		0.536			D0G8BV		0.455
ENC001769		0.531			D08TEJ		0.455

*Note: the compound similarity was calculated by RDKIT.