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	(-)-Limonene
	Molecular Formula	C10H16
	IUPAC Name*	(4S)-1-methyl-4-prop-1-en-2-ylcyclohexene
	SMILES	CC1=CC[C@H](CC1)C(=C)C
	InChI	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1
	InChIKey	XMGQYMWWDOXHJM-SNVBAGLBSA-N
	Synonyms	(-)-Limonene; 5989-54-8; l-Limonene; (S)-Limonene; (S)-(-)-Limonene; (S)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene; (4S)-limonene; S-(-)-Limonene; (-)-(4S)-Limonene; (S)-p-Mentha-1,8-diene; (-)-(S)-Limonene; (S)-(?)-Limonene; (4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene; Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (4S)-; Limonene, L-; (-)-p-Mentha-1,8-diene; P-Mentha-1,8-diene, (S)-(-)-; Limonene, (-)-; (4S)-1-methyl-4-prop-1-en-2-ylcyclohexene; 47MAJ1Y2NE; CHEBI:15383; Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)-; beta-Limonene; UNII-47MAJ1Y2NE; laevo-limonene; L-Limonen; EINECS 227-815-6; MFCD00001558; AI3-25390; EC 227-815-6; DSSTox_CID_27078; DSSTox_RID_82091; 1-Methyl-4-(1-methylethenyl)cyclohexene, (S)-; DSSTox_GSID_47078; 4alphaH-p-mentha-1,8-diene; (-)-LIMONENE [FCC]; CHEMBL236688; DTXSID6047078; (S)-(-)-Limonene, 96%; ZINC968226; (S)-(-)-p-mentha-1,8-diene; HY-Z0478; Tox21_302295; s6055; AKOS016844135; LMPR0102090002; (4S)-4-isopropenyl-1-methylcyclohexene; (S)-(-)-Limonene, analytical standard; ( inverted exclamation markA)-LIMONENE; (S)-(-)-Limonene, >=95%, FG; 4-Isopropenyl-1-methyl-1-cyclohexene #; NCGC00256073-01; AS-75559; CAS-5989-54-8; (4S)-1-methyl-4-isopropenylcyclohex-1-ene; CS-0014283; L0132; (S)-1-methyl-4-(1-methylethenyl)cyclohexene; C00521; EN300-196159; F20308; (4S)-1-Methyl-4-(prop-1-en-2-yl)cyclohexene; (4S)-1-methyl-4-(1-methyl ethenyl) cyclohexene; (S)-(-)-1-methyl-4-(1-methylethenyl)cyclohexene; W-110076; Q27089405; Z1255430958; (S)-(-)-Limonene, purum, >=95.0% (sum of enantiomers, GC); 9IU
	CAS	5989-54-8
	PubChem CID	439250
	ChEMBL ID	CHEMBL236688

*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: Menthane 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:	136.23	ALogp:	3.4
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.477

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.371	MDCK Permeability:	0.00001890
Pgp-inhibitor:	0.007	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.94
30% Bioavailability (F30%):	0.831

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.974	Plasma Protein Binding (PPB):	75.11%
Volume Distribution (VD):	3.533	Fu:	19.97%

ADMET: Metabolism

CYP1A2-inhibitor:	0.703	CYP1A2-substrate:	0.564
CYP2C19-inhibitor:	0.252	CYP2C19-substrate:	0.775
CYP2C9-inhibitor:	0.055	CYP2C9-substrate:	0.774
CYP2D6-inhibitor:	0.02	CYP2D6-substrate:	0.851
CYP3A4-inhibitor:	0.06	CYP3A4-substrate:	0.252

ADMET: Excretion

Clearance (CL):

13.285

Half-life (T1/2):

0.27

ADMET: Toxicity

hERG Blockers:	0.028	Human Hepatotoxicity (H-HT):	0.738
Drug-inuced Liver Injury (DILI):	0.057	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.022	Maximum Recommended Daily Dose:	0.785
Skin Sensitization:	0.846	Carcinogencity:	0.924
Eye Corrosion:	0.944	Eye Irritation:	0.981
Respiratory Toxicity:	0.448

*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
ENC000555		1.000			D0O1UZ		0.233
ENC000369		0.583			D0A2AJ		0.185
ENC002276		0.550			D03KEK		0.182
ENC001981		0.545			D0Z8SF		0.174
ENC002219		0.543			D0WO8W		0.167
ENC002339		0.511			D0B4RU		0.167
ENC001641		0.478			D0H1QY		0.167
ENC003255		0.478			D0K0EK		0.162
ENC000194		0.474			D04GJN		0.159
ENC003150		0.473			D0RA9E		0.158

*Note: the compound similarity was calculated by RDKIT.