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	Epicoccolide B
	Molecular Formula	C18H14O8
	IUPAC Name*	2-(2-formyl-3,4,5-trihydroxy-6-methylphenyl)-6,7-dihydroxy-5-methyl-1-benzofuran-4-carbaldehyde
	SMILES	CC1=C(C2=C(C(=C1O)O)OC(=C2)C3=C(C(=C(C(=C3C=O)O)O)O)C)C=O
	InChI	InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3
	InChIKey	HTCVSLIHSFBUEL-UHFFFAOYSA-N
	Synonyms	Epicoccolide B; CHEMBL3104855; Epicoccolide B_130095; SCHEMBL14563907; BDBM50445474; 2-(2-formyl-3,4,5-trihydroxy-6-methyl-phenyl)-6,7-dihydroxy-5-methyl-benzofuran-4-carbaldehyde
	CAS	NA
	PubChem CID	11210533
	ChEMBL ID	CHEMBL3104855

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: 2-arylbenzofuran flavonoi Subclass: No Rank at Level Subclass Direct Parent: 2-arylbenzofuran flavonoi	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:	358.3	ALogp:	2.4
HBD:	5	HBA:	8
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	148.0	Aromatic Rings:	3
Heavy Atoms:	26	QED Weighted:	0.352

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.586	MDCK Permeability:	0.00000595
Pgp-inhibitor:	0.002	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.262	20% Bioavailability (F20%):	0.952
30% Bioavailability (F30%):	0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	97.08%
Volume Distribution (VD):	0.627	Fu:	5.94%

ADMET: Metabolism

CYP1A2-inhibitor:	0.558	CYP1A2-substrate:	0.137
CYP2C19-inhibitor:	0.014	CYP2C19-substrate:	0.056
CYP2C9-inhibitor:	0.349	CYP2C9-substrate:	0.121
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.141
CYP3A4-inhibitor:	0.09	CYP3A4-substrate:	0.048

ADMET: Excretion

Clearance (CL):

5.235

Half-life (T1/2):

0.891

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.039
Drug-inuced Liver Injury (DILI):	0.948	AMES Toxicity:	0.272
Rat Oral Acute Toxicity:	0.006	Maximum Recommended Daily Dose:	0.919
Skin Sensitization:	0.822	Carcinogencity:	0.037
Eye Corrosion:	0.007	Eye Irritation:	0.919
Respiratory Toxicity:	0.219

*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
ENC002948		0.516			D0K8KX		0.252
ENC002997		0.500			D04AIT		0.221
ENC001496		0.479			D0WY9N		0.217
ENC003996		0.377			D0FA2O		0.208
ENC003994		0.377			D06JGH		0.207
ENC003995		0.377			D06GCK		0.200
ENC004989		0.370			D0FX2Q		0.195
ENC004923		0.359			D07JHH		0.192
ENC002859		0.356			D08PCE		0.188
ENC004842		0.327			D0G3DL		0.188

*Note: the compound similarity was calculated by RDKIT.