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	Jaceosidin
	Molecular Formula	C17H14O7
	IUPAC Name*	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one
	SMILES	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
	InChI	InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3
	InChIKey	GLAAQZFBFGEBPS-UHFFFAOYSA-N
	Synonyms	Jaceosidin; 18085-97-7; 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one; 4',5,7-Trihydroxy-3',6-dimethoxyflavone; CHEBI:66103; 5U4Y68G678; 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one; 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-; 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-Benzopyran-4-one; JACEOSIDINE; JASEOCIDIN; CHEMBL487601; SCHEMBL3960077; UNII-5U4Y68G678; BDBM84984; DTXSID00171022; BCP10203; HY-N0831; LMPK12111235; MFCD01081948; SC3961; ZB1886; ZINC14779854; AKOS015917411; AC-7927; 4,5,7-Trihydroxy-3,6-dimethoxyflavone; AS-73451; CS-0009862; FT-0686647; S0931; 085T977; Q-100215; FLAVONE, 4',5,7-TRIHYDROXY-3',6-DIMETHOXY-; Q27134618; B0005-464792; 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one #
	CAS	18085-97-7
	PubChem CID	5379096
	ChEMBL ID	CHEMBL487601

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Flavonoids Subclass: O-methylated flavonoids Direct Parent: 6-O-methylated flavonoids	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:	330.29	ALogp:	1.7
HBD:	3	HBA:	7
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	105.0	Aromatic Rings:	3
Heavy Atoms:	24	QED Weighted:	0.675

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.96	MDCK Permeability:	0.00001230
Pgp-inhibitor:	0.42	Pgp-substrate:	0.383
Human Intestinal Absorption (HIA):	0.064	20% Bioavailability (F20%):	0.015
30% Bioavailability (F30%):	0.859

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	Plasma Protein Binding (PPB):	93.45%
Volume Distribution (VD):	0.628	Fu:	13.43%

ADMET: Metabolism

CYP1A2-inhibitor:	0.95	CYP1A2-substrate:	0.952
CYP2C19-inhibitor:	0.24	CYP2C19-substrate:	0.065
CYP2C9-inhibitor:	0.726	CYP2C9-substrate:	0.838
CYP2D6-inhibitor:	0.477	CYP2D6-substrate:	0.769
CYP3A4-inhibitor:	0.45	CYP3A4-substrate:	0.186

ADMET: Excretion

Clearance (CL):

4.742

Half-life (T1/2):

0.834

ADMET: Toxicity

hERG Blockers:	0.09	Human Hepatotoxicity (H-HT):	0.062
Drug-inuced Liver Injury (DILI):	0.898	AMES Toxicity:	0.471
Rat Oral Acute Toxicity:	0.046	Maximum Recommended Daily Dose:	0.342
Skin Sensitization:	0.871	Carcinogencity:	0.065
Eye Corrosion:	0.004	Eye Irritation:	0.913
Respiratory Toxicity:	0.342

*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
ENC001573		0.693			D06GCK		0.800
ENC001534		0.550			D04AIT		0.550
ENC003106		0.526			D0K8KX		0.448
ENC001772		0.517			D07MGA		0.380
ENC002471		0.516			D0G4KG		0.337
ENC002475		0.511			D0TC7C		0.331
ENC001533		0.488			D0AZ8C		0.323
ENC002853		0.473			D0W8WB		0.299
ENC001631		0.465			D02LZB		0.294
ENC002626		0.462			D0Y7TS		0.282

*Note: the compound similarity was calculated by RDKIT.