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	Fonsecin
	Molecular Formula	C15H14O6
	IUPAC Name*	2,5,8-trihydroxy-6-methoxy-2-methyl-3H-benzo[g]chromen-4-one
	SMILES	CC1(CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)O)OC)O)O
	InChI	InChI=1S/C15H14O6/c1-15(19)6-9(17)13-11(21-15)4-7-3-8(16)5-10(20-2)12(7)14(13)18/h3-5,16,18-19H,6H2,1-2H3
	InChIKey	FKCYENFBFZUSDP-UHFFFAOYSA-N
	Synonyms	Fonsecin; 3748-39-8; 2,5,8-trihydroxy-6-methoxy-2-methyl-3H-benzo[g]chromen-4-one; MLS000863579; CHEBI:64543; SMR000440773; TMC-256B1; 2,5,8-trihydroxy-6-methoxy-2-methyl-3H-benzo[g][1]benzopyran-4-one; 6-methoxy-2-methyl-2,5,8-tris(oxidanyl)-3H-benzo[g]chromen-4-one; O8-Demethylfonsecin B; 4H-Naphtho(2,3-b)pyran-4-one, 2,3-dihydro-2,5,8-trihydroxy-6-methoxy-2-methyl-; I4J4MWF94J; UNII-I4J4MWF94J; Antibiotic TMC 256B1; cid_216328; MEGxm0_000042; CHEMBL1391235; SCHEMBL21638065; ACon0_001049; ACon1_002280; BDBM67437; TMC 256B1; DTXSID50958567; HMS2269P19; 2,5,8-trihydroxy-6-methoxy-2-methyl-2,3-dihydro-4H-benzo[g]chromen-4-one; NCGC00169993-01; A826144; Q27133340; 2,3-Dihydro-2,5,8-trihydroxy-6-methoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one, 9CI; 2,5,8-Trihydroxy-6-methoxy-2-methyl-2,3-dihydro-4H-naphtho[2,3-b]pyran-4-onato; 2,5,8-TRIHYDROXY-6-METHOXY-2-METHYL-2H,3H,4H-NAPHTHO[2,3-B]PYRAN-4-ONE; NCGC00169993-02!2,5,8-trihydroxy-6-methoxy-2-methyl-3H-benzo[g]chromen-4-one
	CAS	3748-39-8
	PubChem CID	216328
	ChEMBL ID	CHEMBL1391235

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthopyrans Subclass: Naphthopyranones Direct Parent: Naphthopyranones	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:	290.27	ALogp:	2.1
HBD:	3	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	96.2	Aromatic Rings:	3
Heavy Atoms:	21	QED Weighted:	0.747

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.881	MDCK Permeability:	0.00001190
Pgp-inhibitor:	0.004	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.083	20% Bioavailability (F20%):	0.023
30% Bioavailability (F30%):	0.148

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.075	Plasma Protein Binding (PPB):	90.74%
Volume Distribution (VD):	1.132	Fu:	8.32%

ADMET: Metabolism

CYP1A2-inhibitor:	0.913	CYP1A2-substrate:	0.89
CYP2C19-inhibitor:	0.055	CYP2C19-substrate:	0.162
CYP2C9-inhibitor:	0.222	CYP2C9-substrate:	0.835
CYP2D6-inhibitor:	0.359	CYP2D6-substrate:	0.332
CYP3A4-inhibitor:	0.408	CYP3A4-substrate:	0.16

ADMET: Excretion

Clearance (CL):

14.633

Half-life (T1/2):

0.788

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.05
Drug-inuced Liver Injury (DILI):	0.832	AMES Toxicity:	0.121
Rat Oral Acute Toxicity:	0.057	Maximum Recommended Daily Dose:	0.349
Skin Sensitization:	0.498	Carcinogencity:	0.045
Eye Corrosion:	0.003	Eye Irritation:	0.162
Respiratory Toxicity:	0.376

*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
ENC000938		0.773			D07MGA		0.405
ENC005777		0.577			D06GCK		0.313
ENC005281		0.494			D0K8KX		0.286
ENC006014		0.485			D04AIT		0.278
ENC002884		0.433			D0AZ8C		0.260
ENC005172		0.433			D0C1SF		0.258
ENC003031		0.426			D0J4IX		0.253
ENC000969		0.426			D01XWG		0.250
ENC000984		0.423			D07EXH		0.246
ENC004794		0.418			D0C9XJ		0.244

*Note: the compound similarity was calculated by RDKIT.