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	(4S,8aR,12S,12aR)-12-Hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxecine-2,9(1H)-dione
	Molecular Formula	C14H20O4
	IUPAC Name*	(4S,8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
	SMILES	C[C@H]1CCCC[C@@H]2[C@@H](CC(=O)O1)[C@H](C=CC2=O)O
	InChI	InChI=1S/C14H20O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h6-7,9-11,13,16H,2-5,8H2,1H3/t9-,10+,11+,13-/m0/s1
	InChIKey	WTQWDNIIFGEBSZ-WGBDABJCSA-N
	Synonyms	Sch 642305; SCH-642305; CHEMBL453428; CHEBI:66181; (+)-sch 642305; (4S,8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione; (4S,8aR,12S,12aR)-12-Hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxecine-2,9(1H)-dione; 643747-04-0; 2H-3-Benzoxecin-2,9(1H)-dione, 4,5,6,7,8,8a,12,12a-octahydro-12-hydroxy-4-methyl-, (4S,8aR,12S,12aR)-; DTXSID901045496; BDBM50250671; Q15424766; 4-Hydroxy-8-methyl-4a,5,8,9,10,11,12,12a-octahydro-4H-7-oxa-benzocyclodecene-1,6-dione; (4S,8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a-hexahydro-1H-benzo[d]oxecine-2,9(12H,12aH)-dione; rel-(4R,8aS,12R,12aS)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxecine-2,9(1H)-dione
	CAS	NA
	PubChem CID	637324
	ChEMBL ID	CHEMBL453428

*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:	252.31	ALogp:	1.4
HBD:	1	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	63.6	Aromatic Rings:	2
Heavy Atoms:	18	QED Weighted:	0.671

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.784	MDCK Permeability:	0.00001910
Pgp-inhibitor:	0.004	Pgp-substrate:	0.048
Human Intestinal Absorption (HIA):	0.025	20% Bioavailability (F20%):	0.126
30% Bioavailability (F30%):	0.977

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.253	Plasma Protein Binding (PPB):	79.26%
Volume Distribution (VD):	1.178	Fu:	21.99%

ADMET: Metabolism

CYP1A2-inhibitor:	0.179	CYP1A2-substrate:	0.835
CYP2C19-inhibitor:	0.089	CYP2C19-substrate:	0.365
CYP2C9-inhibitor:	0.088	CYP2C9-substrate:	0.896
CYP2D6-inhibitor:	0.141	CYP2D6-substrate:	0.62
CYP3A4-inhibitor:	0.042	CYP3A4-substrate:	0.166

ADMET: Excretion

Clearance (CL):

15.323

Half-life (T1/2):

0.903

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.207
Drug-inuced Liver Injury (DILI):	0.028	AMES Toxicity:	0.597
Rat Oral Acute Toxicity:	0.374	Maximum Recommended Daily Dose:	0.599
Skin Sensitization:	0.936	Carcinogencity:	0.5
Eye Corrosion:	0.031	Eye Irritation:	0.899
Respiratory Toxicity:	0.521

*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
ENC002164		0.524			D07GRH		0.278
ENC002181		0.524			D0C7JF		0.258
ENC002098		0.516			D0K7LU		0.253
ENC002200		0.516			D0D2VS		0.247
ENC001860		0.493			D00YWP		0.244
ENC002735		0.493			D0K0EK		0.239
ENC003475		0.449			D06WTZ		0.238
ENC002063		0.446			D0D1SG		0.235
ENC004377		0.429			D0H0ND		0.234
ENC003404		0.429			D00ZFP		0.230

*Note: the compound similarity was calculated by RDKIT.