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	ent-blennolide J
	Molecular Formula	C32H30O14
	IUPAC Name*	methyl1,4,8-trihydroxy-7-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-6-yl]-3-methyl-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
	SMILES	COC(=O)C1(C2OC(=O)CC2C)CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)C3=C(O)CC(C)C(O)C3(C(=O)OC)O4)c2O)O1
	InChI	InChI=1S/C32H30O14/c1-12-9-16(33)23-26(38)22-19(46-32(23,27(12)39)30(41)43-4)8-6-15(25(22)37)14-5-7-18-21(24(14)36)17(34)11-31(45-18,29(40)42-3)28-13(2)10-20(35)44-28/h5-8,12-13,27-28,33,36-37,39H,9-11H2,1-4H3/t12-,13+,27+,28+,31+,32+/m0/s1
	InChIKey	MLEYBVBRIZGXRW-VXMMYZNKSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: Xanthones	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:	638.58	ALogp:	2.3
HBD:	4	HBA:	14
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	212.4	Aromatic Rings:	6
Heavy Atoms:	46	QED Weighted:	0.28

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.399	MDCK Permeability:	0.00001630
Pgp-inhibitor:	0.897	Pgp-substrate:	0.2
Human Intestinal Absorption (HIA):	0.796	20% Bioavailability (F20%):	0.014
30% Bioavailability (F30%):	0.923

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.012	Plasma Protein Binding (PPB):	89.08%
Volume Distribution (VD):	0.499	Fu:	4.12%

ADMET: Metabolism

CYP1A2-inhibitor:	0.018	CYP1A2-substrate:	0.635
CYP2C19-inhibitor:	0.035	CYP2C19-substrate:	0.121
CYP2C9-inhibitor:	0.099	CYP2C9-substrate:	0.595
CYP2D6-inhibitor:	0.026	CYP2D6-substrate:	0.192
CYP3A4-inhibitor:	0.844	CYP3A4-substrate:	0.493

ADMET: Excretion

Clearance (CL):

12.045

Half-life (T1/2):

0.021

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.863
Drug-inuced Liver Injury (DILI):	0.969	AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.982	Maximum Recommended Daily Dose:	0.038
Skin Sensitization:	0.018	Carcinogencity:	0.068
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.017

*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
ENC003348		0.799			D01XWG		0.303
ENC005733		0.719			D01XDL		0.297
ENC005734		0.669			D0T5XN		0.292
ENC000983		0.649			D0C9XJ		0.291
ENC000710		0.649			D07VLY		0.291
ENC000954		0.649			D07IPB		0.277
ENC005735		0.645			D01UBX		0.268
ENC005736		0.633			D0T8EH		0.263
ENC003347		0.608			D0FX2Q		0.246
ENC003816		0.586			D0AZ8C		0.246

*Note: the compound similarity was calculated by RDKIT.