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	Fusarubin
	Molecular Formula	C15H14O7
	IUPAC Name*	3,5,10-trihydroxy-7-methoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-6,9-dione
	SMILES	CC1(CC2=C(CO1)C(=C3C(=O)C=C(C(=O)C3=C2O)OC)O)O
	InChI	InChI=1S/C15H14O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,17-18,20H,4-5H2,1-2H3
	InChIKey	FKJXMYJPOKQPSS-UHFFFAOYSA-N
	Synonyms	Fusarubin; Oxyjavanicin; 1702-77-8; NSC106193; 7O2VQR7EHB; 1,4-Naphthoquinone, 3-acetonyl-5,8-dihydroxy-2-(hydroxymethyl)-6-methoxy-; 3,5,10-trihydroxy-7-methoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-6,9-dione; NSC-106193; 1H-Naphtho(2,3-c)pyran-5,10-dione, 3,4-dihydro-3,6,9-trihydroxy-7-methoxy-3-methyl-; 1H-Naphtho[2,3-c]pyran-5,10-dione, 3,4-dihydro-3,6,9-trihydroxy-7-methoxy-3-methyl-; 3,4-Dihydro-3,6,9-trihydroxy-7-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-5,10-dione; UNII-7O2VQR7EHB; 3,4-DIHYDRO-3,6,9-TRIHYDROXY-7-METHOXY-3-METHYL-1H-NAPHTHO(2,3-C)PYRAN-5,10-DIONE; NSC 106193; FUSARUBIN [MI]; SCHEMBL2136657; CHEMBL1224816; 5,8-dihydroxy-2-(hydroxymethyl)-6-methoxy-3-(2-oxopropyl)-1,4-naphthalenedione; NCI60_000144; 1, 3-acetonyl-5,8-dihydroxy-2-(hydroxymethyl)-6-methoxy-; 1H-Naphtho[2,10-dione, 3,4-dihydro-3,6,9-trihydroxy-7-methoxy-3-methyl-; 1,4-NAPHTHALENEDIONE, 5,8-DIHYDROXY-2-(HYDROXYMETHYL)-6-METHOXY-3-(2-OXOPROPYL)-; 3,5,10-Trihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-6,9-dione #; 3,6,9-trihydroxy-7-methoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione; 3-ACETONYL-5,8-DIHYDROXY-2-(HYDROXYMETHYL)-6-METHOXY-1,4-NAPHTHOQUINONE; 92550-67-9
	CAS	1702-77-8
	PubChem CID	73421
	ChEMBL ID	CHEMBL1224816

*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:	306.27	ALogp:	1.4
HBD:	3	HBA:	7
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	113.0	Aromatic Rings:	3
Heavy Atoms:	22	QED Weighted:	0.668

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.53	MDCK Permeability:	0.00000547
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.368	20% Bioavailability (F20%):	0.045
30% Bioavailability (F30%):	0.066

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.007	Plasma Protein Binding (PPB):	92.24%
Volume Distribution (VD):	0.982	Fu:	11.71%

ADMET: Metabolism

CYP1A2-inhibitor:	0.946	CYP1A2-substrate:	0.829
CYP2C19-inhibitor:	0.019	CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.102	CYP2C9-substrate:	0.767
CYP2D6-inhibitor:	0.17	CYP2D6-substrate:	0.194
CYP3A4-inhibitor:	0.128	CYP3A4-substrate:	0.145

ADMET: Excretion

Clearance (CL):

4.53

Half-life (T1/2):

0.911

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.067
Drug-inuced Liver Injury (DILI):	0.809	AMES Toxicity:	0.642
Rat Oral Acute Toxicity:	0.023	Maximum Recommended Daily Dose:	0.052
Skin Sensitization:	0.369	Carcinogencity:	0.958
Eye Corrosion:	0.004	Eye Irritation:	0.254
Respiratory Toxicity:	0.506

*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
ENC006087		0.779			D01XWG		0.306
ENC005095		0.779			D07VLY		0.299
ENC002308		0.735			D0C9XJ		0.299
ENC005119		0.681			D01XDL		0.298
ENC002036		0.644			D0T8EH		0.260
ENC000925		0.589			D0T5XN		0.257
ENC005342		0.520			D07IPB		0.239
ENC005208		0.513			D07MGA		0.237
ENC003733		0.512			D0C1SF		0.228
ENC002753		0.511			D08LTU		0.227

*Note: the compound similarity was calculated by RDKIT.