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	Menthofuran
	Molecular Formula	C10H14O
	IUPAC Name*	3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran
	SMILES	CC1CCC2=C(C1)OC=C2C
	InChI	InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3
	InChIKey	YGWKXXYGDYYFJU-UHFFFAOYSA-N
	Synonyms	Menthofuran; 494-90-6; Menthofurane; 3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran; BENZOFURAN, 4,5,6,7-TETRAHYDRO-3,6-DIMETHYL-; 3,9-Epoxy-p-mentha-3,8-diene; p-Mentha-3,8-diene, 3,9-epoxy-; 4,5,6,7-Tetrahydro-3,6-dimethylbenzofuran; 4,5,6,7-Tetrahydro-3,6-dimethylcoumarone; LK024V9U3C; 3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran; CHEBI:50542; FEMA No. 3235; NSC-315249; (R)-(+)-Menthofuran; EINECS 207-795-5; NSC 315249; UNII-LK024V9U3C; MFCD00041851; (+/-)-menthofuran; 3,8-diene; (R)-4,5,6,7-tetrahydro-3,6-dimethylbenzofuran; DSSTox_CID_5534; DSSTox_RID_77820; DSSTox_GSID_25534; p-Mentha-3, 3,9-epoxy-; SCHEMBL1472618; CHEMBL1522900; DTXSID9025534; MENTHOFURAN, (+/-)-; ALBB-025049; Tox21_200722; BDBM50418084; NSC315249; AKOS015906818; SB47674; 3,9-Epoxy-(+)-p-Mentha-3,8-diene; NCGC00090822-01; NCGC00090822-02; NCGC00258276-01; AS-76978; CAS-494-90-6; DB-065282; Benzofuran,5,6,7-tetrahydro-3,6-dimethyl-; FT-0617128; FT-0772068; 3,6-dimethyl-4,5,6,7-tetrahydro-benzofuran; C09868; 3,6-Dimethyl-4,5,6,7-tetrahydrobenzo[b]furan; 3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran #; 4,5,6,7-Tetrahydro-3,6-dimethyl-(R)-Benzofuran; Q6817554; 4,5,6,7-TETRAHYDRO-3,6-DIMETHYL-BENZOFURAN; 4,5,6,7-Tetrahydro-3,6-dimethylbenzofuran, >=95%
	CAS	494-90-6
	PubChem CID	329983
	ChEMBL ID	CHEMBL1522900

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Monoterpenoids Direct Parent: Aromatic monoterpenoids	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:	150.22	ALogp:	3.0
HBD:	0	HBA:	1
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	13.1	Aromatic Rings:	2
Heavy Atoms:	11	QED Weighted:	0.551

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.445	MDCK Permeability:	0.00002990
Pgp-inhibitor:	0.001	Pgp-substrate:	0.025
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.015
30% Bioavailability (F30%):	0.186

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.822	Plasma Protein Binding (PPB):	94.93%
Volume Distribution (VD):	2.985	Fu:	5.32%

ADMET: Metabolism

CYP1A2-inhibitor:	0.835	CYP1A2-substrate:	0.854
CYP2C19-inhibitor:	0.438	CYP2C19-substrate:	0.319
CYP2C9-inhibitor:	0.181	CYP2C9-substrate:	0.805
CYP2D6-inhibitor:	0.05	CYP2D6-substrate:	0.903
CYP3A4-inhibitor:	0.056	CYP3A4-substrate:	0.214

ADMET: Excretion

Clearance (CL):

12.468

Half-life (T1/2):

0.569

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.417
Drug-inuced Liver Injury (DILI):	0.353	AMES Toxicity:	0.019
Rat Oral Acute Toxicity:	0.099	Maximum Recommended Daily Dose:	0.24
Skin Sensitization:	0.209	Carcinogencity:	0.735
Eye Corrosion:	0.019	Eye Irritation:	0.33
Respiratory Toxicity:	0.742

*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
ENC000907		0.457			D00EEL		0.200
ENC001082		0.333			D0K7LU		0.194
ENC002097		0.298			D01JMC		0.193
ENC003840		0.288			D0WO8W		0.191
ENC003551		0.267			D0A2AJ		0.191
ENC001047		0.265			D06FPQ		0.188
ENC001256		0.255			D0G8NN		0.183
ENC002309		0.255			D0U0KW		0.178
ENC001817		0.241			D07GRH		0.177
ENC001305		0.241			D0H1QY		0.176

*Note: the compound similarity was calculated by RDKIT.