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	Calebin A
	Molecular Formula	C21H20O7
	IUPAC Name*	[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
	SMILES	COC1=C(C=CC(=C1)/C=C/C(=O)COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
	InChI	InChI=1S/C21H20O7/c1-26-19-11-14(4-8-17(19)23)3-7-16(22)13-28-21(25)10-6-15-5-9-18(24)20(12-15)27-2/h3-12,23-24H,13H2,1-2H3/b7-3+,10-6+
	InChIKey	UYEWRTKHKAVRDI-ASVGJQBISA-N
	Synonyms	Calebin A; Calebin-A; 336784-82-8; U2M09W0E67; [(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate; 2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3-butenyl ester, (2E)-; (E)-(E)-4-(4-Hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl 3-(4-hydroxy-3-methoxyphenyl)acrylate; 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3-buten-1-yl ester, (2E)-; CHEMBL86075; UNII-U2M09W0E67; SCHEMBL1231185; CHEBI:175904; DTXSID201318662; (3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate; (3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate; 3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid 4-(4-hydroxy-3-methoxy-phenyl)-2-oxo-but-3-enyl ester; 4''-(3'''-Methoxy-4'''-hydroxyphenyl)-2''-oxo-3''-enebutanyl 3-(3'-methoxy-4'-hydroxyphenyl)propenoate; 4''-(3'''-Methoxy-4'''-hydroxyphenyl)-2''-oxo-3''-enebutanyl-3-(3'-methoxy-4'-hydroxyphenyl)propenoate
	CAS	336784-82-8
	PubChem CID	637429
	ChEMBL ID	CHEMBL86075

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Cinnamic acids and deriva Subclass: Hydroxycinnamic acids and Direct Parent: Coumaric acids and deriva	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:	384.4	ALogp:	3.3
HBD:	2	HBA:	7
Rotatable Bonds:	9	Lipinski's rule of five:	Accepted
Polar Surface Area:	102.0	Aromatic Rings:	2
Heavy Atoms:	28	QED Weighted:	0.528

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.842	MDCK Permeability:	0.00001830
Pgp-inhibitor:	0.339	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.182	20% Bioavailability (F20%):	0.975
30% Bioavailability (F30%):	0.976

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.246	Plasma Protein Binding (PPB):	99.97%
Volume Distribution (VD):	0.395	Fu:	1.62%

ADMET: Metabolism

CYP1A2-inhibitor:	0.858	CYP1A2-substrate:	0.839
CYP2C19-inhibitor:	0.603	CYP2C19-substrate:	0.107
CYP2C9-inhibitor:	0.767	CYP2C9-substrate:	0.918
CYP2D6-inhibitor:	0.156	CYP2D6-substrate:	0.903
CYP3A4-inhibitor:	0.766	CYP3A4-substrate:	0.549

ADMET: Excretion

Clearance (CL):

12.621

Half-life (T1/2):

0.957

ADMET: Toxicity

hERG Blockers:	0.12	Human Hepatotoxicity (H-HT):	0.414
Drug-inuced Liver Injury (DILI):	0.887	AMES Toxicity:	0.463
Rat Oral Acute Toxicity:	0.77	Maximum Recommended Daily Dose:	0.854
Skin Sensitization:	0.952	Carcinogencity:	0.657
Eye Corrosion:	0.004	Eye Irritation:	0.228
Respiratory Toxicity:	0.545

*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
ENC001848		0.495			D0E6OC		0.436
ENC001624		0.424			D0KN2M		0.409
ENC001579		0.419			D06BLQ		0.318
ENC001101		0.415			D0V9EN		0.314
ENC002388		0.382			D00KRE		0.302
ENC002583		0.369			D06GCK		0.301
ENC002269		0.367			D0F4ZY		0.292
ENC001578		0.364			D0A8FB		0.289
ENC001961		0.362			D0Q9ON		0.288
ENC004820		0.362			D01SAT		0.274

*Note: the compound similarity was calculated by RDKIT.