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	Stigmasterol acetate
	Molecular Formula	C31H50O2
	IUPAC Name*	[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-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](/C=C/[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/C31H50O2/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/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1
	InChIKey	IZEUIYYDWBKERE-ZRODXFKISA-N
	Synonyms	STIGMASTEROL ACETATE; 4651-48-3; Stigmasteryl acetate; Stigmasterol 3-Acetate; P5M1K7SCX9; Stigmasta-5,22-dien-3.beta.-ol, acetate; stigmasterol 3-O-acetate; UNII-P5M1K7SCX9; NSC-8109; StigAc; 3.beta.-Acetoxystigmasta-5,22-diene; EINECS 225-082-7; Stigmasta-5,22-dien-3-beta-yl acetate; SCHEMBL168224; CHEBI:69434; DTXSID301315192; NSC 8109; ZINC8952455; 5,22-Stigmastadien-3beta-ol 3-acetate; [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-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; 3beta-Hydroxy-5,22-stigmastadiene 3-acetate; (22E)-stigmasta-5,22-dien-3beta-yl acetate; 5,22-Cholestadien-24beta-ethyl-3beta-ol acetate; Q27137776; 67F299E2-BA2E-47EA-8BC1-B6E2E3FA9380; (3.BETA.,22E)-STIGMASTA-5,22-DIEN-3-OL ACETATE; STIGMASTA-5,22-DIEN-3-OL, 3-ACETATE, (3.BETA.,22E)-; STIGMASTA-5,22-DIEN-3.BETA.-OL, 3-ACETATE, (3.BETA.,22E)-
	CAS	4651-48-3
	PubChem CID	6437330
	ChEMBL ID	NA

*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:	454.7	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:	33	QED Weighted:	0.276

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.577	MDCK Permeability:	0.00001770
Pgp-inhibitor:	0.989	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.955
30% Bioavailability (F30%):	0.432

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.065	Plasma Protein Binding (PPB):	85.97%
Volume Distribution (VD):	1.854	Fu:	1.13%

ADMET: Metabolism

CYP1A2-inhibitor:	0.057	CYP1A2-substrate:	0.186
CYP2C19-inhibitor:	0.147	CYP2C19-substrate:	0.841
CYP2C9-inhibitor:	0.296	CYP2C9-substrate:	0.082
CYP2D6-inhibitor:	0.684	CYP2D6-substrate:	0.575
CYP3A4-inhibitor:	0.834	CYP3A4-substrate:	0.709

ADMET: Excretion

Clearance (CL):

2.844

Half-life (T1/2):

0.022

ADMET: Toxicity

hERG Blockers:	0.397	Human Hepatotoxicity (H-HT):	0.3
Drug-inuced Liver Injury (DILI):	0.862	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.339	Maximum Recommended Daily Dose:	0.974
Skin Sensitization:	0.948	Carcinogencity:	0.101
Eye Corrosion:	0.021	Eye Irritation:	0.047
Respiratory Toxicity:	0.846

*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
ENC003369		1.000			D0Y7LD		0.582
ENC001545		0.794			D0B4RU		0.505
ENC001647		0.750			D06CNP		0.438
ENC001475		0.702			D0K0EK		0.389
ENC004758		0.676			D07BSQ		0.384
ENC001889		0.659			D02CJX		0.383
ENC003458		0.657			D0W5LS		0.362
ENC002290		0.654			D09NNA		0.358
ENC001008		0.582			D0G8OC		0.357
ENC000961		0.569			D06XMU		0.351

*Note: the compound similarity was calculated by RDKIT.