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	[4-(Hydroxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methanol
	Molecular Formula	C8H14O6
	IUPAC Name*	[4-(hydroxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methanol
	SMILES	C1OC(C2C(O1)C(OCO2)CO)CO
	InChI	InChI=1S/C8H14O6/c9-1-5-7-8(14-3-11-5)6(2-10)12-4-13-7/h5-10H,1-4H2
	InChIKey	DLIMVTKZIGEWCB-UHFFFAOYSA-N
	Synonyms	1,3,5,7-Tetraoxadecalin 4,8-dimethanol; 5334-20-3; MLS002637570; [4-(hydroxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methanol; 6945-65-9; 2,4:3,5-DI-O-METHYLENE-L-IDITOL; NSC1388; CHEMBL1885909; 2,4:3,5-Dimethylene-l-iditol; DTXSID80277258; NSC-1388; NSC52137; NSC-52137; 2,5-DI-O-METHYLENE-L-IDITOL; SMR001547101; FT-0667431
	CAS	6945-65-9
	PubChem CID	219727
	ChEMBL ID	CHEMBL1885909

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Dioxanes Subclass: 1,3-dioxanes Direct Parent: 1,3-dioxanes	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:	206.19	ALogp:	-1.7
HBD:	2	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	77.4	Aromatic Rings:	2
Heavy Atoms:	14	QED Weighted:	0.604

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.283	MDCK Permeability:	0.00038825
Pgp-inhibitor:	0	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.272	20% Bioavailability (F20%):	0.505
30% Bioavailability (F30%):	0.028

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.248	Plasma Protein Binding (PPB):	10.49%
Volume Distribution (VD):	0.434	Fu:	82.19%

ADMET: Metabolism

CYP1A2-inhibitor:	0.015	CYP1A2-substrate:	0.721
CYP2C19-inhibitor:	0.012	CYP2C19-substrate:	0.235
CYP2C9-inhibitor:	0.002	CYP2C9-substrate:	0.025
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.121
CYP3A4-inhibitor:	0.008	CYP3A4-substrate:	0.124

ADMET: Excretion

Clearance (CL):

1.809

Half-life (T1/2):

0.71

ADMET: Toxicity

hERG Blockers:	0.032	Human Hepatotoxicity (H-HT):	0.114
Drug-inuced Liver Injury (DILI):	0.451	AMES Toxicity:	0.357
Rat Oral Acute Toxicity:	0.154	Maximum Recommended Daily Dose:	0.007
Skin Sensitization:	0.147	Carcinogencity:	0.116
Eye Corrosion:	0.003	Eye Irritation:	0.185
Respiratory Toxicity:	0.009

*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
ENC000447		0.259			D0Z4EI		0.232
ENC001221		0.211			D0T5BC		0.214
ENC000944		0.208			D0YS7D		0.206
ENC000661		0.203			D0H2RI		0.203
ENC001062		0.203			D0H3KI		0.203
ENC003068		0.203			D07NSU		0.203
ENC001312		0.200			D0D0ZD		0.185
ENC003488		0.197			D05ZYM		0.179
ENC003056		0.193			D01JQJ		0.175
ENC001986		0.192			D0T3AD		0.175

*Note: the compound similarity was calculated by RDKIT.