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	Fraxetin
	Molecular Formula	C10H8O5
	IUPAC Name*	7,8-dihydroxy-6-methoxychromen-2-one
	SMILES	COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O
	InChI	InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3
	InChIKey	HAVWRBANWNTOJX-UHFFFAOYSA-N
	Synonyms	Fraxetin; 574-84-5; 7,8-Dihydroxy-6-methoxycoumarin; 7,8-Dihydroxy-6-methoxy-2H-chromen-2-one; 7,8-dihydroxy-6-methoxychromen-2-one; 2H-1-Benzopyran-2-one, 7,8-dihydroxy-6-methoxy-; 7,8-Dihydroxy-6-methoxy-2-benzopyrone; CD3GD44O3K; 7,8-Dihydroxy-6-methoxy-chromen-2-one; CHEMBL54909; CHEBI:5169; UNII-CD3GD44O3K; Fraxetol; 8-hydroxyscopoletin; EINECS 209-376-2; Spectrum_001507; SpecPlus_000477; FRAXETIN [MI]; Spectrum2_001639; Spectrum3_001842; Spectrum4_001686; Spectrum5_000332; 7,8-Dihydroxy-6-methoxy-2H-1-benzopyran-2-one; Oprea1_735469; SCHEMBL43472; BSPBio_003224; Fraxetin, analytical standard; KBioGR_001952; KBioSS_001987; MLS002207123; DivK1c_006573; SPECTRUM1504069; SPBio_001737; MEGxp0_000506; ACon0_001071; ACon1_000442; KBio1_001517; KBio2_001987; KBio2_004555; KBio2_007123; KBio3_002724; DTXSID00205992; 7,8-dihydroxy-6-methoxy coumarin; KUC106681N; ZINC113309; HY-N0580; TNP00177; Coumarin, 7,8-dihydroxy-6-methoxy; BDBM50206215; CCG-38759; MFCD00006873; s9503; STL564671; Coumarin, 7,8-dihydroxy-6-methoxy-; AKOS000277991; 7,8-Dihydroxy-6-methoxycoumarin, 98%; NCGC00017270-01; NCGC00017270-02; NCGC00017270-03; NCGC00017270-04; NCGC00017270-05; NCGC00096046-01; NCGC00096046-02; NCGC00169075-01; NCGC00169075-02; AC-34572; AS-67313; SMR000112323; KSC-11-207-12; DB-050316; CS-0009115; FT-0632418; 7,8-Dihydroxy-6-methoxy-2H-chromen-2-one #; A14554; C09265; 574F845; SR-05000002449; Q-100662; SR-05000002449-1; BRD-K76587808-001-03-8; Q15410973
	CAS	574-84-5
	PubChem CID	5273569
	ChEMBL ID	CHEMBL54909

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Coumarins and derivatives Subclass: Hydroxycoumarins Direct Parent: 7,8-dihydroxycoumarins	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:	208.17	ALogp:	1.2
HBD:	2	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	76.0	Aromatic Rings:	2
Heavy Atoms:	15	QED Weighted:	0.55

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.922	MDCK Permeability:	0.00001540
Pgp-inhibitor:	0.006	Pgp-substrate:	0.032
Human Intestinal Absorption (HIA):	0.022	20% Bioavailability (F20%):	0.039
30% Bioavailability (F30%):	0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.045	Plasma Protein Binding (PPB):	86.28%
Volume Distribution (VD):	0.827	Fu:	15.29%

ADMET: Metabolism

CYP1A2-inhibitor:	0.9	CYP1A2-substrate:	0.944
CYP2C19-inhibitor:	0.032	CYP2C19-substrate:	0.067
CYP2C9-inhibitor:	0.107	CYP2C9-substrate:	0.512
CYP2D6-inhibitor:	0.418	CYP2D6-substrate:	0.409
CYP3A4-inhibitor:	0.114	CYP3A4-substrate:	0.141

ADMET: Excretion

Clearance (CL):

15.221

Half-life (T1/2):

0.902

ADMET: Toxicity

hERG Blockers:	0.039	Human Hepatotoxicity (H-HT):	0.599
Drug-inuced Liver Injury (DILI):	0.955	AMES Toxicity:	0.117
Rat Oral Acute Toxicity:	0.244	Maximum Recommended Daily Dose:	0.194
Skin Sensitization:	0.807	Carcinogencity:	0.726
Eye Corrosion:	0.026	Eye Irritation:	0.594
Respiratory Toxicity:	0.262

*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
ENC001623		0.700			D08SKH		0.475
ENC001537		0.569			D0E9CD		0.340
ENC005232		0.460			D06GCK		0.325
ENC001561		0.453			D07MGA		0.325
ENC004401		0.441			D0FA2O		0.275
ENC005717		0.439			D0J4IX		0.272
ENC005716		0.439			D0G4KG		0.270
ENC001472		0.409			D0U0OT		0.266
ENC005905		0.403			D0K8KX		0.263
ENC003710		0.400			D0DJ1B		0.257

*Note: the compound similarity was calculated by RDKIT.