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-Sitosteryl ferulate
	Molecular Formula	C39H58O4
	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] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
	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/C5=CC(=C(C=C5)O)OC)C)C)C(C)C
	InChI	InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,30+,31+,32-,33+,34+,38+,39-/m1/s1
	InChIKey	ROUSJNZGMHNWOS-OJJOFZOASA-N
	Synonyms	beta-Sitosteryl ferulate; Sitosteryl ferulate; trans-Sitosteryl ferulate; beta-Sitosterol ferulate; Feruloyl-beta-sitosterol; 286011-30-1; Ferulic acid beta-sitosterol ester; 4OLS68TN65; [(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] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate; UNII-4OLS68TN65; Sitosterol ferulate; Feruloyl-b-sitosterol; CHEMBL3799667; DTXSID50872335; CHEBI:176163; .BETA.-SITOSTEROL FERULATE; .BETA.-SITOSTERYL FERULATE; STIGMAST-5-EN-3-OL, 3-((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE), (3.BETA.)-; Stigmast-5-en-3-ol, 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, (3beta)-; Stigmast-5-en-3-ol, 3-((2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate), (3beta)-; FERULIC ACID .BETA.-SITOSTEROL ESTER; J3.658.528E; beta-Sitosterol, 4-hydroxy-3-methoxycinnamate (7CI); Q27260295; 3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate(3beta)-Stigmast-5-en-3-ol; (E)-3-(4-Hydroxy-3-methoxyphenyl)propenoic acid stigmasta-5-ene-3beta-yl ester; STIGMAST-5-EN-3-OL, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE, (3.BETA.)-; (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
	CAS	286011-30-1
	PubChem CID	9938436
	ChEMBL ID	CHEMBL3799667

*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:	590.9	ALogp:	11.6
HBD:	1	HBA:	4
Rotatable Bonds:	11	Lipinski's rule of five:	Rejected
Polar Surface Area:	55.8	Aromatic Rings:	5
Heavy Atoms:	43	QED Weighted:	0.14

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.813	MDCK Permeability:	0.00001930
Pgp-inhibitor:	1	Pgp-substrate:	0.047
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.737
30% Bioavailability (F30%):	0.203

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.072	Plasma Protein Binding (PPB):	95.83%
Volume Distribution (VD):	3.349	Fu:	2.02%

ADMET: Metabolism

CYP1A2-inhibitor:	0.053	CYP1A2-substrate:	0.57
CYP2C19-inhibitor:	0.325	CYP2C19-substrate:	0.9
CYP2C9-inhibitor:	0.176	CYP2C9-substrate:	0.861
CYP2D6-inhibitor:	0.414	CYP2D6-substrate:	0.885
CYP3A4-inhibitor:	0.509	CYP3A4-substrate:	0.75

ADMET: Excretion

Clearance (CL):

6.179

Half-life (T1/2):

0.049

ADMET: Toxicity

hERG Blockers:	0.977	Human Hepatotoxicity (H-HT):	0.247
Drug-inuced Liver Injury (DILI):	0.859	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.007	Maximum Recommended Daily Dose:	0.73
Skin Sensitization:	0.979	Carcinogencity:	0.091
Eye Corrosion:	0.01	Eye Irritation:	0.05
Respiratory Toxicity:	0.772

*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		0.702			D0Y7LD		0.624
ENC001107		0.624			D0B4RU		0.394
ENC001008		0.624			D06CNP		0.372
ENC001475		0.585			D0K0EK		0.326
ENC003369		0.563			D0M4WA		0.320
ENC001846		0.563			D0G3SH		0.313
ENC001769		0.543			D03ZTE		0.313
ENC000961		0.538			D02STN		0.309
ENC001170		0.534			D07BSQ		0.305
ENC002882		0.526			D0W5LS		0.303

*Note: the compound similarity was calculated by RDKIT.