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	Modiolide A
	Molecular Formula	C10H14O4
	IUPAC Name*	(2R,4S,5E,7R,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
	SMILES	C[C@@H]1C[C@@H](/C=C/[C@H](/C=C\C(=O)O1)O)O
	InChI	InChI=1S/C10H14O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-5,7-9,11-12H,6H2,1H3/b3-2+,5-4-/t7-,8-,9-/m1/s1
	InChIKey	MKPZLFSGCUYQEY-JKPBTABPSA-N
	Synonyms	Modiolide A; (2R,4S,5E,7R,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one; 5,8-dihydroxy-10-methyl-5,8,9,10-tetrahydro-2H-oxecin-2-one; CHEMBL517659; SCHEMBL15516225; CHEBI:190592; ZINC14594569
	CAS	NA
	PubChem CID	643697
	ChEMBL ID	CHEMBL517659

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Oxocins Subclass: No Rank at Level Subclass Direct Parent: Oxocins	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:	198.22	ALogp:	0.3
HBD:	2	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.8	Aromatic Rings:	1
Heavy Atoms:	14	QED Weighted:	0.441

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.514	MDCK Permeability:	0.00003110
Pgp-inhibitor:	0.967	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.015

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.857	Plasma Protein Binding (PPB):	43.88%
Volume Distribution (VD):	0.316	Fu:	76.32%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.085
CYP2C19-inhibitor:	0.017	CYP2C19-substrate:	0.057
CYP2C9-inhibitor:	0.007	CYP2C9-substrate:	0.7
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.713
CYP3A4-inhibitor:	0.018	CYP3A4-substrate:	0.166

ADMET: Excretion

Clearance (CL):

6.651

Half-life (T1/2):

0.938

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.249
Drug-inuced Liver Injury (DILI):	0.508	AMES Toxicity:	0.867
Rat Oral Acute Toxicity:	0.008	Maximum Recommended Daily Dose:	0.212
Skin Sensitization:	0.087	Carcinogencity:	0.037
Eye Corrosion:	0.792	Eye Irritation:	0.458
Respiratory Toxicity:	0.03

*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
ENC003825		0.615			D0R9VR		0.210
ENC003827		0.615			D0WE3O		0.210
ENC003826		0.615			D03KXY		0.203
ENC002189		0.574			D0CL9S		0.200
ENC003467		0.571			D02FEM		0.200
ENC003465		0.571			D06WTZ		0.192
ENC005407		0.571			D0K7LU		0.192
ENC003131		0.571			D0Z8EX		0.188
ENC001432		0.571			D0X5XU		0.188
ENC002454		0.551			D03DIG		0.188

*Note: the compound similarity was calculated by RDKIT.