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	Methyl 2,3-anhydro-4,6-O-benzylidenehexopyranoside
	Molecular Formula	C14H16O5
	IUPAC Name*	5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
	SMILES	COC1C2C(O2)C3C(O1)COC(O3)C4=CC=CC=C4
	InChI	InChI=1S/C14H16O5/c1-15-14-12-11(18-12)10-9(17-14)7-16-13(19-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3
	InChIKey	HQTCRHINASMQOA-UHFFFAOYSA-N
	Synonyms	Methyl 2,3-anhydro-4,6-O-benzylidenehexopyranoside; MLS002608315; NSC623664; 19465-13-5; 66537-92-6; NSC41444; EINECS 221-582-4; Methyl 2,3-anhydro-4,6-O-benzylidene-a-D-allopyranose; SCHEMBL4546279; CHEMBL1863752; DTXSID10941213; HMS3092F15; NSC41445; NSC 41444; NSC-41444; NSC-41445; NSC161077; NSC170222; NSC170243; AKOS024307001; NSC-161077; NSC-170222; NSC-170243; NSC-623664; SMR001527065; Methyl 2,6-o-benzylidene-d-mannopyranoside; D-Mannopyranoside,3-anhydro-4,6-O-(phenylmethylene)-; Mannopyranoside,3-anhydro-4,6-O-benzylidene-, .alpha.-D-; .alpha.-D-Mannopyranoside,3-anhydro-4,6-O-(phenylmethylene)-; 2-Phenyl-8-methoxy-9,10-epoxy-5,4-(epoxypropano)-1,3-dioxane; Methyl 2,3-anhydro-4,6-O-(benzylidene)-alpha-allo-D-pyranoside; Methyl 2,3-anhydro-4,6-O-[(R)-benzylidene]-a-D-allopyranoside; (1R,2R,4R,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.0^{2,4]undecane; 2-methoxy-6-phenyl-1a,2,3a,4,7a,7b-hexahydrooxireno[[?]:[?]]pyrano[[?]][1,3]dioxine; 53270-02-3; 67226-04-4
	CAS	3150-15-0
	PubChem CID	97796
	ChEMBL ID	CHEMBL1863752

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Dioxepanes Subclass: 1,4-dioxepanes Direct Parent: 1,4-dioxepanes	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:	264.27	ALogp:	0.9
HBD:	0	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	49.4	Aromatic Rings:	4
Heavy Atoms:	19	QED Weighted:	0.761

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.922	MDCK Permeability:	0.00007400
Pgp-inhibitor:	0.001	Pgp-substrate:	0.033
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.023

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.526	Plasma Protein Binding (PPB):	42.88%
Volume Distribution (VD):	1.172	Fu:	43.82%

ADMET: Metabolism

CYP1A2-inhibitor:	0.012	CYP1A2-substrate:	0.578
CYP2C19-inhibitor:	0.043	CYP2C19-substrate:	0.614
CYP2C9-inhibitor:	0.027	CYP2C9-substrate:	0.027
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.241
CYP3A4-inhibitor:	0.009	CYP3A4-substrate:	0.277

ADMET: Excretion

Clearance (CL):

1.08

Half-life (T1/2):

0.105

ADMET: Toxicity

hERG Blockers:	0.022	Human Hepatotoxicity (H-HT):	0.11
Drug-inuced Liver Injury (DILI):	0.844	AMES Toxicity:	0.85
Rat Oral Acute Toxicity:	0.1	Maximum Recommended Daily Dose:	0.036
Skin Sensitization:	0.226	Carcinogencity:	0.15
Eye Corrosion:	0.004	Eye Irritation:	0.068
Respiratory Toxicity:	0.171

*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
ENC003359		0.347			D0M2MC		0.324
ENC001251		0.328			D0T6SU		0.315
ENC004862		0.292			D0H0HJ		0.313
ENC000207		0.274			D0B7YT		0.293
ENC002302		0.269			D05ZJG		0.287
ENC002401		0.261			D0M6VK		0.287
ENC005321		0.259			D04LHJ		0.284
ENC005608		0.258			D0D4IH		0.276
ENC000917		0.254			D02KIE		0.272
ENC000174		0.254			D06BYV		0.267

*Note: the compound similarity was calculated by RDKIT.