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 B
	Molecular Formula	C32H28O11
	IUPAC Name*	7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
	SMILES	CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC
	InChI	InChI=1S/C32H28O11/c1-13-7-17(33)25-21(42-13)9-14-8-19(39-4)27(30(41-6)22(14)28(25)35)24-16-10-15(38-3)11-20(40-5)23(16)29(36)26-18(34)12-32(2,37)43-31(24)26/h7-11,35-37H,12H2,1-6H3
	InChIKey	AMDZXTMMLFPGSD-UHFFFAOYSA-N
	Synonyms	Fonsecinone B; 7T131EWT5D; 95152-76-4; (7,10'-Bi-4H-naphtho(2,3-b)pyran)-4,4'-dione, 2',3'-dihydro-2',5,5'-trihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-; 2',3'-Dihydro-2',5,5'-trihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl(7,10'-bi-4H-naphtho(2,3-b)pyran)-4,4'-dione; UNII-7T131EWT5D; CHEBI:133758; DTXSID201317521; Q27896466; 2',5,5'-trihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-2',3'-dihydro-4H,4'H-[7,10'-binaphtho[2,3-b]pyran]-4,4'-dione; 7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-5-hydroxy-6,8-dimethoxy-2-methyl-benzo[g]chromen-4-one
	CAS	95152-76-4
	PubChem CID	101301306
	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:	-5.135	MDCK Permeability:	0.00002200
Pgp-inhibitor:	0.991	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.311	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	Plasma Protein Binding (PPB):	68.37%
Volume Distribution (VD):	0.592	Fu:	38.65%

ADMET: Metabolism

CYP1A2-inhibitor:	0.144	CYP1A2-substrate:	0.984
CYP2C19-inhibitor:	0.159	CYP2C19-substrate:	0.742
CYP2C9-inhibitor:	0.603	CYP2C9-substrate:	0.882
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.61
CYP3A4-inhibitor:	0.138	CYP3A4-substrate:	0.35

ADMET: Excretion

Clearance (CL):

2.813

Half-life (T1/2):

0.121

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.114
Drug-inuced Liver Injury (DILI):	0.964	AMES Toxicity:	0.117
Rat Oral Acute Toxicity:	0.08	Maximum Recommended Daily Dose:	0.293
Skin Sensitization:	0.093	Carcinogencity:	0.012
Eye Corrosion:	0.003	Eye Irritation:	0.087
Respiratory Toxicity:	0.075

*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
ENC003048		0.873			D06GCK		0.375
ENC000984		0.844			D02LZB		0.287
ENC003508		0.835			D09DHY		0.286
ENC005776		0.835			D0C1SF		0.271
ENC005173		0.765			D0G4KG		0.267
ENC005172		0.739			D0V8HJ		0.267
ENC002884		0.739			D0NJ3V		0.260
ENC000970		0.737			D0D4HN		0.253
ENC001501		0.733			D03RTK		0.251
ENC002093		0.733			D0V6OA		0.249

*Note: the compound similarity was calculated by RDKIT.