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	Bostrycoidin
	Molecular Formula	C15H11NO5
	IUPAC Name*	6,9-dihydroxy-7-methoxy-3-methylbenzo[g]isoquinoline-5,10-dione
	SMILES	CC1=CC2=C(C=N1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O
	InChI	InChI=1S/C15H11NO5/c1-6-3-7-8(5-16-6)14(19)11-9(17)4-10(21-2)15(20)12(11)13(7)18/h3-5,17,20H,1-2H3
	InChIKey	FGNZMGUTILLWJB-UHFFFAOYSA-N
	Synonyms	Bostrycoidin; 4589-33-7; NSC103645; RNE518Z6ZA; NSC-103645; Benz[g]isoquinoline-5,10-dione, 6,9-dihydroxy-7-methoxy-3-methyl-; UNII-RNE518Z6ZA; Benz(g)isoquinoline-5,10-dione, 6,9-dihydroxy-7-methoxy-3-methyl-; NSC 103645; BOSTRYCOIDIN [MI]; SCHEMBL2137144; CHEMBL1999208; DTXSID70963456; 5,8-dihydroxy-6-methoxy-3-methyl-2-aza-9,10-anthraquinone; 6,9-dihydroxy-7-methoxy-3-methylbenzo[g]isoquinoline-5,10-dione; ZINC1680483; NCI60_000088; DS-006452; Q27288203; Benz[g]isoquinoline-5, 6,9-dihydroxy-7-methoxy-3-methyl-; 6,9-dihydroxy-7-methoxy-3-methyl-benzo[g]isoquinoline-5,10-dione; Benz[g]isoquinoline-5,10-dione,6,9-dihydroxy-7-methoxy-3-methyl-; 6,9-DIHYDROXY-7-METHOXY-3-METHYLBENZ(G)ISOQUINOLINE-5,10-DIONE
	CAS	4589-33-7
	PubChem CID	72631
	ChEMBL ID	CHEMBL1999208

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Isoquinolines and derivat Subclass: Isoquinoline quinones Direct Parent: Isoquinoline quinones	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:	285.25	ALogp:	2.6
HBD:	2	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	96.7	Aromatic Rings:	3
Heavy Atoms:	21	QED Weighted:	0.665

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.84	MDCK Permeability:	0.00001730
Pgp-inhibitor:	0.023	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.025	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.05

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.017	Plasma Protein Binding (PPB):	95.82%
Volume Distribution (VD):	0.435	Fu:	4.73%

ADMET: Metabolism

CYP1A2-inhibitor:	0.956	CYP1A2-substrate:	0.868
CYP2C19-inhibitor:	0.08	CYP2C19-substrate:	0.116
CYP2C9-inhibitor:	0.376	CYP2C9-substrate:	0.299
CYP2D6-inhibitor:	0.562	CYP2D6-substrate:	0.29
CYP3A4-inhibitor:	0.529	CYP3A4-substrate:	0.131

ADMET: Excretion

Clearance (CL):

4.357

Half-life (T1/2):

0.309

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.825
Drug-inuced Liver Injury (DILI):	0.965	AMES Toxicity:	0.861
Rat Oral Acute Toxicity:	0.418	Maximum Recommended Daily Dose:	0.901
Skin Sensitization:	0.85	Carcinogencity:	0.749
Eye Corrosion:	0.003	Eye Irritation:	0.108
Respiratory Toxicity:	0.859

*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
ENC003447		0.781			D06GCK		0.313
ENC002239		0.727			D07MGA		0.311
ENC002089		0.647			D01XWG		0.290
ENC003446		0.647			D0N1FS		0.287
ENC005551		0.534			D07VLY		0.283
ENC006089		0.534			D0C9XJ		0.283
ENC000336		0.526			D01XDL		0.281
ENC002766		0.526			D0T8EH		0.247
ENC005490		0.526			D0K8KX		0.245
ENC000939		0.520			D06QKV		0.244

*Note: the compound similarity was calculated by RDKIT.