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 B
	Molecular Formula	C16H16O6
	IUPAC Name*	2,5-dihydroxy-6,8-dimethoxy-2-methyl-3H-benzo[g]chromen-4-one
	SMILES	CC1(CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC)O)O
	InChI	InChI=1S/C16H16O6/c1-16(19)7-10(17)14-12(22-16)5-8-4-9(20-2)6-11(21-3)13(8)15(14)18/h4-6,18-19H,7H2,1-3H3
	InChIKey	ZYTKFYQKQVYVMW-UHFFFAOYSA-N
	Synonyms	Fonsecin B; Fonsecin monomethyl ether; 1856-95-7; 2,5-dihydroxy-6,8-dimethoxy-2-methyl-2,3-dihydro-4H-naphtho[2,3-b]pyran-4-one; 5C2V4W4G42; Antibiotic TMC 256B2; 4H-Naphtho(2,3-b)pyran-4-one, 2,3-dihydro-2,5-dihydroxy-6,8-dimethoxy-2-methyl-,; MLS004256125; UNII-5C2V4W4G42; MEGxm0_000069; TMC256B2; ACon0_001057; ACon1_001769; TMC 256B2; TMC-256B2; DTXSID20939984; CHEBI:133825; TMC 256 B2; 2,5-dihydroxy-6,8-dimethoxy-2-methyl-3H-benzo[g]chromen-4-one; NCGC00180161-01; SMR003081010; 2,5-dihydroxy-6,8-dimethoxy-2-methyl-2.3-dihydrobenzo[g]chromen-4-one; 2,5-dihydroxy-6,8-dimethoxy-2-methyl-2,3-dihydro-4H-benzo[g]chromen-4-one; 2,5-DIHYDROXY-6,8-DIMETHOXY-2-METHYL-2H,3H,4H-NAPHTHO[2,3-B]PYRAN-4-ONE
	CAS	1856-95-7
	PubChem CID	160596
	ChEMBL ID	NA

*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:	304.29	ALogp:	2.4
HBD:	2	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	85.2	Aromatic Rings:	3
Heavy Atoms:	22	QED Weighted:	0.887

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.766	MDCK Permeability:	0.00002170
Pgp-inhibitor:	0.056	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.029	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.213	Plasma Protein Binding (PPB):	86.05%
Volume Distribution (VD):	1.143	Fu:	10.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.935	CYP1A2-substrate:	0.94
CYP2C19-inhibitor:	0.142	CYP2C19-substrate:	0.732
CYP2C9-inhibitor:	0.242	CYP2C9-substrate:	0.842
CYP2D6-inhibitor:	0.392	CYP2D6-substrate:	0.739
CYP3A4-inhibitor:	0.455	CYP3A4-substrate:	0.275

ADMET: Excretion

Clearance (CL):

12.887

Half-life (T1/2):

0.495

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.121
Drug-inuced Liver Injury (DILI):	0.762	AMES Toxicity:	0.153
Rat Oral Acute Toxicity:	0.073	Maximum Recommended Daily Dose:	0.206
Skin Sensitization:	0.253	Carcinogencity:	0.046
Eye Corrosion:	0.003	Eye Irritation:	0.075
Respiratory Toxicity:	0.286

*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
ENC001001		0.773			D06GCK		0.344
ENC000962		0.532			D07MGA		0.330
ENC002363		0.513			D0C1SF		0.302
ENC005172		0.496			D0G4KG		0.284
ENC002884		0.496			D0L1JW		0.273
ENC001770		0.494			D0D4HN		0.272
ENC000969		0.487			D0W8WB		0.267
ENC000984		0.483			D09GYT		0.266
ENC000970		0.475			D02LZB		0.262
ENC001504		0.463			D0F7CS		0.257

*Note: the compound similarity was calculated by RDKIT.