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	Hispidulin
	Molecular Formula	C16H12O6
	IUPAC Name*	5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
	SMILES	COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O
	InChI	InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
	InChIKey	IHFBPDAQLQOCBX-UHFFFAOYSA-N
	Synonyms	Hispidulin; 1447-88-7; Dinatin; Scutellarein 6-methyl ether; 4',5,7-Trihydroxy-6-methoxyflavone; 4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXY-; 6-O-Methylapigenin; Salvitin; 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one; TCMDC-123942; 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one; NSC 122415; NSC-122415; NSC122415; Flavone, 4',5,7-trihydroxy-6-methoxy-; CHEMBL293776; CHEBI:75902; N7F61604C2; 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one; methoxyapigenin; 6-methoxyapigenin; CCRIS 8484; 6-methoxy apigenin; HISPEDULIN; M-3-GHYDRATE; Oprea1_873387; MLS000728540; SCHEMBL514926; MEGxp0_000683; Hispidulin, >=98% (HPLC); UNII-N7F61604C2; ACon1_000933; cid_5281628; DTXSID30162786; PubChem SID: 26725244; 4',7-Trihydroxy-6-methoxyflavone; 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-chromen-4-one; HMS2223A03; HMS3344G13; HMS3868N13; HY-N1950; ZINC5732241; Flavone,5,7-trihydroxy-6-methoxy-; BDBM50049395; LMPK12111159; MFCD00143504; s3296; ZB1763; 4?,5,7-Trihydroxy-6-methoxyflavone; AKOS004110694; 5,7,4''-Trihydroxy-6-methoxyflavone; CS-6502; DB14008; NCGC00167728-01; NCGC00167728-02; NCGC00169216-01; AC-34245; AS-78830; NCI60_000530; SMR000445653; FT-0697687; 447H887; Q-100165; BRD-K72066874-001-01-0; Q15410994; 5,7-Dihydroxy-2-(4-hydroxy-phenyl)-6-methoxy-chromen-4-one; 4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-; 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one #; 4H-1-Benzopyran-4-one, 5, 7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-; HUL
	CAS	1447-88-7
	PubChem CID	5281628
	ChEMBL ID	CHEMBL293776

*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:	300.26	ALogp:	1.7
HBD:	3	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	96.2	Aromatic Rings:	3
Heavy Atoms:	22	QED Weighted:	0.671

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.882	MDCK Permeability:	0.00001230
Pgp-inhibitor:	0.011	Pgp-substrate:	0.928
Human Intestinal Absorption (HIA):	0.017	20% Bioavailability (F20%):	0.463
30% Bioavailability (F30%):	0.985

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	Plasma Protein Binding (PPB):	96.96%
Volume Distribution (VD):	0.52	Fu:	7.81%

ADMET: Metabolism

CYP1A2-inhibitor:	0.971	CYP1A2-substrate:	0.824
CYP2C19-inhibitor:	0.391	CYP2C19-substrate:	0.059
CYP2C9-inhibitor:	0.686	CYP2C9-substrate:	0.894
CYP2D6-inhibitor:	0.676	CYP2D6-substrate:	0.495
CYP3A4-inhibitor:	0.524	CYP3A4-substrate:	0.156

ADMET: Excretion

Clearance (CL):

4.798

Half-life (T1/2):

0.857

ADMET: Toxicity

hERG Blockers:	0.099	Human Hepatotoxicity (H-HT):	0.057
Drug-inuced Liver Injury (DILI):	0.913	AMES Toxicity:	0.395
Rat Oral Acute Toxicity:	0.073	Maximum Recommended Daily Dose:	0.139
Skin Sensitization:	0.906	Carcinogencity:	0.225
Eye Corrosion:	0.004	Eye Irritation:	0.924
Respiratory Toxicity:	0.241

*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
ENC001533		0.696			D06GCK		0.625
ENC001751		0.693			D04AIT		0.545
ENC001548		0.566			D0K8KX		0.424
ENC001534		0.545			D07MGA		0.356
ENC002757		0.541			D0R6BI		0.319
ENC002475		0.523			D08SKH		0.305
ENC001550		0.500			D06TJJ		0.304
ENC001771		0.500			D04XEG		0.298
ENC003492		0.494			D0TC7C		0.297
ENC002625		0.483			D0G4KG		0.295

*Note: the compound similarity was calculated by RDKIT.