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	Anhydrofusarubin
	Molecular Formula	C15H12O6
	IUPAC Name*	5,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromene-6,9-dione
	SMILES	CC1=CC2=C(CO1)C(=C3C(=O)C=C(C(=O)C3=C2O)OC)O
	InChI	InChI=1S/C15H12O6/c1-6-3-7-8(5-21-6)14(18)11-9(16)4-10(20-2)15(19)12(11)13(7)17/h3-4,17-18H,5H2,1-2H3
	InChIKey	ZFYMKRBESCDJHI-UHFFFAOYSA-N
	Synonyms	ANHYDROFUSARUBIN; 79383-28-1; 64421-39-2; 1H-Naphtho(2,3-c)pyran-5,10-dione, 6,9-dihydroxy-7-methoxy-3-methyl-; CHEMBL1224817; DTXSID10214676; 5,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromene-6,9-dione; 1H-Naphtho(2,3-c)pyran-6,9-dione, 5,10-dihydroxy-7-methoxy-3-methyl-; 3-Methyl-5,10-dihydroxy-7-methoxy-1H-naphtho[2,3-c]pyran-6,9-dione
	CAS	64421-39-2
	PubChem CID	157509
	ChEMBL ID	CHEMBL1224817

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Isochromanequinones Subclass: No Rank at Level Subclass Direct Parent: Isochromanequinones	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:	288.25	ALogp:	2.4
HBD:	2	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	93.1	Aromatic Rings:	3
Heavy Atoms:	21	QED Weighted:	0.771

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.981	MDCK Permeability:	0.00000623
Pgp-inhibitor:	0.005	Pgp-substrate:	0.053
Human Intestinal Absorption (HIA):	0.45	20% Bioavailability (F20%):	0.012
30% Bioavailability (F30%):	0.569

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.007	Plasma Protein Binding (PPB):	89.52%
Volume Distribution (VD):	0.556	Fu:	15.25%

ADMET: Metabolism

CYP1A2-inhibitor:	0.812	CYP1A2-substrate:	0.958
CYP2C19-inhibitor:	0.05	CYP2C19-substrate:	0.073
CYP2C9-inhibitor:	0.55	CYP2C9-substrate:	0.618
CYP2D6-inhibitor:	0.423	CYP2D6-substrate:	0.27
CYP3A4-inhibitor:	0.107	CYP3A4-substrate:	0.097

ADMET: Excretion

Clearance (CL):

6.527

Half-life (T1/2):

0.796

ADMET: Toxicity

hERG Blockers:	0.048	Human Hepatotoxicity (H-HT):	0.056
Drug-inuced Liver Injury (DILI):	0.84	AMES Toxicity:	0.279
Rat Oral Acute Toxicity:	0.227	Maximum Recommended Daily Dose:	0.86
Skin Sensitization:	0.935	Carcinogencity:	0.405
Eye Corrosion:	0.004	Eye Irritation:	0.886
Respiratory Toxicity:	0.162

*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
ENC005119		0.606			D01XWG		0.280
ENC000709		0.589			D07VLY		0.273
ENC005095		0.566			D0C9XJ		0.273
ENC006087		0.566			D01XDL		0.270
ENC002308		0.547			D06GCK		0.248
ENC005342		0.534			D07MGA		0.242
ENC000334		0.534			D0T8EH		0.238
ENC006088		0.534			D0T5XN		0.235
ENC002036		0.532			D02PMO		0.233
ENC003030		0.521			D0C1SF		0.232

*Note: the compound similarity was calculated by RDKIT.