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	Cuparene
	Molecular Formula	C15H22
	IUPAC Name*	1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene
	SMILES	CC1=CC=C(C=C1)[C@@]2(CCCC2(C)C)C
	InChI	InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1
	InChIKey	SLKPBCXNFNIJSV-HNNXBMFYSA-N
	Synonyms	Cuparene; (+)-Cuparene; 16982-00-6; (R)-Cuparene; (R)-1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene; 1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene; (R)-(+)-p-(1,2,2-Trimethylcyclopentyl)toluene; Cuparene, (+)-; 56324-31-3; 24IR5X2B93; Benzene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-, (R)-; Toluene, p-(1,2,2-trimethylcyclopentyl)-, (R)-(+)-; UNII-24IR5X2B93; EINECS 241-061-5; 1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene #; (R)-1-(p-Tolyl)-1,2,2-trimethylcyclopentane; DTXSID70168762; CHEBI:167407; MFCD00043118; ZINC59778361; AKOS015914036; LMPR0103140001; SB46933; J-010581; (+)-Cuparene, >=99.0% (sum of enantiomers, GC); Q27253858; Benzene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-, (theta)-; BENZENE, 1-METHYL-4-(1,2,2-TRIMETHYLCYCLOPENTYL)-, (.THETA.)-
	CAS	16982-00-6
	PubChem CID	86895
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Sesquiterpenoids	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:	202.33	ALogp:	5.5
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	2
Heavy Atoms:	15	QED Weighted:	0.603

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.563	MDCK Permeability:	0.00001110
Pgp-inhibitor:	0.58	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.112
30% Bioavailability (F30%):	0.242

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.168	Plasma Protein Binding (PPB):	97.89%
Volume Distribution (VD):	2.617	Fu:	4.08%

ADMET: Metabolism

CYP1A2-inhibitor:	0.501	CYP1A2-substrate:	0.931
CYP2C19-inhibitor:	0.716	CYP2C19-substrate:	0.942
CYP2C9-inhibitor:	0.424	CYP2C9-substrate:	0.839
CYP2D6-inhibitor:	0.238	CYP2D6-substrate:	0.877
CYP3A4-inhibitor:	0.549	CYP3A4-substrate:	0.569

ADMET: Excretion

Clearance (CL):

4.024

Half-life (T1/2):

0.098

ADMET: Toxicity

hERG Blockers:	0.153	Human Hepatotoxicity (H-HT):	0.036
Drug-inuced Liver Injury (DILI):	0.035	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.085	Maximum Recommended Daily Dose:	0.064
Skin Sensitization:	0.663	Carcinogencity:	0.109
Eye Corrosion:	0.969	Eye Irritation:	0.988
Respiratory Toxicity:	0.324

*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
ENC001317		0.615			D08KVZ		0.373
ENC001332		0.615			D0X0WU		0.296
ENC000233		0.370			D0N0RU		0.276
ENC000199		0.360			D0P1UX		0.260
ENC000221		0.347			D0M6DO		0.257
ENC001080		0.344			D0O3FG		0.253
ENC002143		0.344			D0H1QY		0.250
ENC000086		0.340			D09FJB		0.250
ENC005925		0.324			D0M2MR		0.241
ENC002280		0.314			D0E8CI		0.241

*Note: the compound similarity was calculated by RDKIT.