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	gamma-Oryzanol
	Molecular Formula	C40H58O4
	IUPAC Name*	[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
	SMILES	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C
	InChI	InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1
	InChIKey	FODTZLFLDFKIQH-FSVGXZBPSA-N
	Synonyms	gamma-Oryzanol; Cycloartenyl ferulate; gamma Oryzanol; Oliver; 11042-64-1; Gammariza; gamma-Orizanol; HI-Z; Cycloartenol Trans-Ferulate; Cycloartenol ferulate; Gamma oryzanol [JAN]; 3-O-Ferulylcycloartenol; 3PQR2YON9T; Ferulic acid cycloartenol ester; Oryzanol A; gamma Oryzanol (JAN); DSSTox_CID_1084; 21238-33-5; DSSTox_RID_75932; DSSTox_GSID_21084; CAS-11042-64-1; UNII-SST9XCL51M; Cycloartenol ferulic acid ester; CCRIS 4251; y-Oryzanol; gamma -Oryzanol; NCGC00181756-01; 9,19-CYCLOLANOST-24-EN-3-OL, 3-((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE), (3.BETA.)-; 9,19-Cyclolanost-24-en-3-ol, 3-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (3.beta.)-; gamma-Oryzanol (TN); ORYZANOL A [MI]; UNII-3PQR2YON9T; SST9XCL51M; Hi-Z (TN); Cycloartenol, trans-ferulate; SCHEMBL718726; (3beta)-9,19-Cyclolanost-24-en-3-yl 4-hydroxy-3-methoxycinnamate; CHEMBL388595; CHEBI:32345; CYCLOARTENYL FERULATE [INCI]; EINECS 244-285-1; Tox21_112482; BDBM50483936; MFCD00867548; s3957; ZINC28646872; AKOS016339566; Tox21_112482_1; CCG-270201; OZ; HY-125938; CS-0103198; D01221; E88692; J-002421; Q27257875; 9,19-Cyclo-9beta-lanost-24-en-3beta-ol 4-hydroxy-3-methoxycinamate; 9,19-CYCLO-9.BETA.-LANOST-24-EN-3.BETA.-OL 4-HYDROXY-3-METHOXYCINAMATE; 9,19-CYCLO-9.BETA.-LANOST-24-EN-3.BETA.-OL, 4-HYDROXY-3-METHOXYCINNAMATE; [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate; 286011-27-6; 9,19-CYCLOLANOST-24-EN-3-OL, (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE, (3.BETA.)-; 9,19-CYCLOLANOST-24-EN-3-OL, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE, (3.BETA.)-; CINNAMIC ACID, 4-HYDROXY-3-METHOXY-, 9,19-CYCLO-9.BETA.-LANOST-24-EN-3.BETA.-YL ESTER
	CAS	11042-64-1
	PubChem CID	5282164
	ChEMBL ID	CHEMBL388595

*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: Cycloartanols and derivat Direct Parent: Cycloartanols and derivat	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:	602.9	ALogp:	12.1
HBD:	1	HBA:	4
Rotatable Bonds:	9	Lipinski's rule of five:	Rejected
Polar Surface Area:	55.8	Aromatic Rings:	6
Heavy Atoms:	44	QED Weighted:	0.151

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.044	MDCK Permeability:	0.00001930
Pgp-inhibitor:	0.978	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.945
30% Bioavailability (F30%):	0.985

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.013	Plasma Protein Binding (PPB):	97.37%
Volume Distribution (VD):	2.409	Fu:	2.72%

ADMET: Metabolism

CYP1A2-inhibitor:	0.045	CYP1A2-substrate:	0.26
CYP2C19-inhibitor:	0.261	CYP2C19-substrate:	0.906
CYP2C9-inhibitor:	0.169	CYP2C9-substrate:	0.907
CYP2D6-inhibitor:	0.568	CYP2D6-substrate:	0.825
CYP3A4-inhibitor:	0.757	CYP3A4-substrate:	0.747

ADMET: Excretion

Clearance (CL):

8.742

Half-life (T1/2):

0.04

ADMET: Toxicity

hERG Blockers:	0.949	Human Hepatotoxicity (H-HT):	0.482
Drug-inuced Liver Injury (DILI):	0.198	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.101	Maximum Recommended Daily Dose:	0.872
Skin Sensitization:	0.969	Carcinogencity:	0.04
Eye Corrosion:	0.014	Eye Irritation:	0.084
Respiratory Toxicity:	0.868

*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
ENC001745		0.551			D0X7XG		0.277
ENC002119		0.466			D03MTN		0.252
ENC001942		0.440			D0U0XD		0.241
ENC002686		0.399			D07VBA		0.241
ENC001833		0.381			D0Y7LD		0.235
ENC005285		0.357			D06AWE		0.234
ENC006069		0.354			D0H2JP		0.234
ENC006068		0.338			D08TEJ		0.232
ENC003874		0.338			D00AEQ		0.231
ENC002012		0.321			D0G3SH		0.228

*Note: the compound similarity was calculated by RDKIT.