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	3-Carene
	Molecular Formula	C10H16
	IUPAC Name*	3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
	SMILES	CC1=CCC2C(C1)C2(C)C
	InChI	InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
	InChIKey	BQOFWKZOCNGFEC-UHFFFAOYSA-N
	Synonyms	3-Carene; 13466-78-9; 3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene; Delta-3-Carene; Car-3-ene; Carene; Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl-; Delta-car-3-ene; (+-)-delta3-Carene; (+-)-3-Carene; CHEBI:35661; Bicyclo(4.1.0)hept-3-ene, 3,7,7(or 4,7,7)-trimethyl-; 3,7,7-Trimethylbicyclo[4.1.0]-3-heptene; 3,7,7-trimethyl-bicyclo[4.1.0]hept-3-ene; 74806-04-5; Bicyclo[4.1.0]hept-3-ene, 3,7,7(or 4,7,7)-trimethyl-; (+)Car-3-ene; .delta. 3-carene; 3-.delta.-Carene; DELTA3-Carene; .DELTA.-caR-3-ene; 4,7,7-Trimethyl-3-norcarene; alpha-Carene; 3,7,7-trimethyl bicyclohept-3-ene; 4,7,7-trimethylbicyclo[4.1.0]hept-3-ene; 3-delta-Carene; Delta(3)-Carene; carene (delta-3-); 3,7,7(or 4,7,7)-Trimethylbicyclo(4.1.0)hept-3-ene; delta-3-Carene (GC); 3-Carene, 90%; Delta 3 Carene 90 PF; 3-Carene, >=90%; Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl-, (1S)-; DSSTox_CID_27462; DSSTox_RID_82362; DSSTox_GSID_47462; 3-Carene, analytical standard; CHEMBL506854; DTXSID4047462; HY-N6663; Tox21_302632; MFCD00001315; s5595; AKOS015840953; CCG-266136; NCGC00256842-01; AS-80902; CAS-13466-78-9; DB-063033; CS-0083202; FT-0624500; FT-0651899; E77192; EN300-173315; W-110341
	CAS	13466-78-9
	PubChem CID	26049
	ChEMBL ID	CHEMBL506854

*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: Bicyclic 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:	2.8
HBD:	0	HBA:	0
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	2
Heavy Atoms:	10	QED Weighted:	0.444

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.307	MDCK Permeability:	0.00002100
Pgp-inhibitor:	0	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.125
30% Bioavailability (F30%):	0.127

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.804	Plasma Protein Binding (PPB):	91.52%
Volume Distribution (VD):	3.601	Fu:	11.94%

ADMET: Metabolism

CYP1A2-inhibitor:	0.706	CYP1A2-substrate:	0.324
CYP2C19-inhibitor:	0.339	CYP2C19-substrate:	0.839
CYP2C9-inhibitor:	0.275	CYP2C9-substrate:	0.77
CYP2D6-inhibitor:	0.013	CYP2D6-substrate:	0.448
CYP3A4-inhibitor:	0.045	CYP3A4-substrate:	0.23

ADMET: Excretion

Clearance (CL):

16.061

Half-life (T1/2):

0.132

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.172
Drug-inuced Liver Injury (DILI):	0.049	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.035	Maximum Recommended Daily Dose:	0.155
Skin Sensitization:	0.785	Carcinogencity:	0.147
Eye Corrosion:	0.941	Eye Irritation:	0.98
Respiratory Toxicity:	0.266

*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
ENC000153		0.421			D0H1QY		0.244
ENC001663		0.388			D0B4RU		0.230
ENC001296		0.366			D0K0EK		0.229
ENC002652		0.333			D0V8HA		0.204
ENC001183		0.333			D02STN		0.200
ENC003074		0.321			D0P1FO		0.197
ENC001563		0.308			D0G8BV		0.197
ENC001321		0.308			D06CNP		0.196
ENC001739		0.308			D0Z1XD		0.189
ENC000535		0.308			D0D2VS		0.189

*Note: the compound similarity was calculated by RDKIT.