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 C
	Molecular Formula	C32H28O11
	IUPAC Name*	9-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-5-hydroxy-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)CC(O5)(C)O)OC)O
	InChI	InChI=1S/C32H28O11/c1-13-7-17(33)25-18(34)8-14-9-20(39-4)27(29(41-6)22(14)30(25)42-13)24-16-10-15(38-3)11-21(40-5)23(16)28(36)26-19(35)12-32(2,37)43-31(24)26/h7-11,34,36-37H,12H2,1-6H3
	InChIKey	XWHLKURAEUPHAB-UHFFFAOYSA-N
	Synonyms	Fonsecinone C; AWI83P9U8Z; 95152-77-5; 2,3-Dihydro-2,5-dihydroxy-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; 4H-Naphtho(2,3-b)pyran-4-one, 2,3-dihydro-2,5-dihydroxy-10-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxo-4H-naphtho(1,2-b)pyran-9-yl)-6,8-dimethoxy-2-methyl-; 2,3-Dihydro-2,5-dihydroxy-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; UNII-AWI83P9U8Z; CHEBI:133757; Q27896779; 9-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3,4-dihydro-2H-naphtho[2,3-b]pyran-10-yl)-5-hydroxy-8,10-dimethoxy-2-methyl-4H-naphtho[1,2-b]pyran-4-one; 9-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-5-hydroxy-8,10-dimethoxy-2-methyl-benzo[h]chromen-4-one
	CAS	95152-77-5
	PubChem CID	90477754
	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:	588.6	ALogp:	5.4
HBD:	3	HBA:	11
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	150.0	Aromatic Rings:	6
Heavy Atoms:	43	QED Weighted:	0.224

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.158	MDCK Permeability:	0.00002440
Pgp-inhibitor:	0.976	Pgp-substrate:	0.008
Human Intestinal Absorption (HIA):	0.393	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.012

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	Plasma Protein Binding (PPB):	67.47%
Volume Distribution (VD):	0.602	Fu:	38.70%

ADMET: Metabolism

CYP1A2-inhibitor:	0.167	CYP1A2-substrate:	0.983
CYP2C19-inhibitor:	0.163	CYP2C19-substrate:	0.589
CYP2C9-inhibitor:	0.543	CYP2C9-substrate:	0.897
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.538
CYP3A4-inhibitor:	0.139	CYP3A4-substrate:	0.309

ADMET: Excretion

Clearance (CL):

3.803

Half-life (T1/2):

0.137

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.149
Drug-inuced Liver Injury (DILI):	0.978	AMES Toxicity:	0.166
Rat Oral Acute Toxicity:	0.135	Maximum Recommended Daily Dose:	0.319
Skin Sensitization:	0.091	Carcinogencity:	0.013
Eye Corrosion:	0.003	Eye Irritation:	0.075
Respiratory Toxicity:	0.086

*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
ENC005173		0.879			D06GCK		0.355
ENC003149		0.873			D02LZB		0.287
ENC000984		0.829			D09DHY		0.286
ENC005776		0.765			D0G4KG		0.286
ENC003508		0.765			D0C1SF		0.271
ENC002884		0.752			D0V8HJ		0.267
ENC005172		0.739			D0NJ3V		0.260
ENC002002		0.733			D03RTK		0.257
ENC000970		0.712			D0D4HN		0.253
ENC002364		0.688			D0V6OA		0.249

*Note: the compound similarity was calculated by RDKIT.