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	Fonsecinone A
	Molecular Formula	C32H26O10
	IUPAC Name*	5-hydroxy-9-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-8,10-dimethoxy-2-methylbenzo[h]chromen-4-one
	SMILES	CC1=CC(=O)C2=C(C=C3C=C(C(=C(C3=C2O1)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)OC)O
	InChI	InChI=1S/C32H26O10/c1-13-7-18(33)26-20(35)9-15-10-21(38-4)28(30(40-6)23(15)31(26)41-13)25-17-11-16(37-3)12-22(39-5)24(17)29(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3
	InChIKey	FFNPXDMNZBCNMN-UHFFFAOYSA-N
	Synonyms	FONSECINONE A; 95152-75-3; CHEMBL451678; 4422E9639H; 4H-Naphtho(2,3-b)pyran-4-one, 5-hydroxy-10-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxo-4H-naphtho(1,2-b)pyran-9-yl)-6,8-dimethoxy-2-methyl-; 5-Hydroxy-10-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxo-4H-naphtho(1,2-b)pyran-9-yl)-6,8-dimethoxy-2-methyl-4H-naphtho(2,3-b)pyran-4-one; 5-hydroxy-9-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-8,10-dimethoxy-2-methylbenzo[h]chromen-4-one; 5-hydroxy-10-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxo-4H-naphtho[1,2-b]pyran-9-yl)-6,8-dimethoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one; (aS)-fonsecinone A; CHEBI:133759; DTXSID101317742; UNII-4422E9639H; BDBM50241853; Q27896467; 5-hydroxy-9-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-benzo[g]chromen-10-yl)-8,10-dimethoxy-2-methyl-benzo[h]chromen-4-one
	CAS	95152-75-3
	PubChem CID	10325700
	ChEMBL ID	CHEMBL451678

*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:	570.5	ALogp:	6.3
HBD:	2	HBA:	10
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	130.0	Aromatic Rings:	6
Heavy Atoms:	42	QED Weighted:	0.187

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.066	MDCK Permeability:	0.00002480
Pgp-inhibitor:	0.931	Pgp-substrate:	0.083
Human Intestinal Absorption (HIA):	0.422	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.402

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	63.72%
Volume Distribution (VD):	0.464	Fu:	50.17%

ADMET: Metabolism

CYP1A2-inhibitor:	0.197	CYP1A2-substrate:	0.99
CYP2C19-inhibitor:	0.448	CYP2C19-substrate:	0.462
CYP2C9-inhibitor:	0.701	CYP2C9-substrate:	0.94
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.898
CYP3A4-inhibitor:	0.079	CYP3A4-substrate:	0.266

ADMET: Excretion

Clearance (CL):

3.375

Half-life (T1/2):

0.151

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.191
Drug-inuced Liver Injury (DILI):	0.985	AMES Toxicity:	0.166
Rat Oral Acute Toxicity:	0.322	Maximum Recommended Daily Dose:	0.915
Skin Sensitization:	0.088	Carcinogencity:	0.018
Eye Corrosion:	0.003	Eye Irritation:	0.333
Respiratory Toxicity:	0.088

*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
ENC001501		0.871			D06GCK		0.360
ENC002093		0.841			D0G4KG		0.300
ENC001411		0.832			D02LZB		0.282
ENC000922		0.789			D09DHY		0.281
ENC003154		0.771			D0NJ3V		0.272
ENC000912		0.762			D0V8HJ		0.249
ENC003507		0.735			D0D4HN		0.248
ENC003048		0.733			D0Y6CE		0.245
ENC000984		0.708			D0FA2O		0.244
ENC003149		0.648			D03RTK		0.242

*Note: the compound similarity was calculated by RDKIT.