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	Valencene
	Molecular Formula	C15H24
	IUPAC Name*	(3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
	SMILES	C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C
	InChI	InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1
	InChIKey	QEBNYNLSCGVZOH-NFAWXSAZSA-N
	Synonyms	Valencene; (+)-Valencene; 4630-07-3; Valencen; Valencene (natural); (3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene; FEMA No. 3443; CHEBI:61700; 96H21P91IG; ent-7betaH-eremophila-10(1),11-diene; (+)-Valencene 1000 microg/mL in Isopropanol; (1R-(1alpha,7beta,8alpha))-1,2,3,5,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylvinyl)naphthalene; (3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene; Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1R,7R,8aS)-; NSC-148969; (3R,4aS,5R)-4a,5-Dimethyl-3-isopropenyl-1,2,3,4,4a,5,6,7-octahydronaphthalene; (A+/-)-valencene; 4.beta.H,5.alpha.-Eremophila-1(10),11-diene; VALENCENE [FHFI]; VALENCENE [INCI]; DSSTox_CID_27052; DSSTox_RID_82070; DSSTox_GSID_47052; UNII-96H21P91IG; Valencene, natural, >=65%; CHEMBL3186909; DTXSID8047052; (+)-Valencene, analytical standard; HY-N6636; NAPHTHALENE, 1,2,3,5,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHENYL)-, (1R-(1.ALPHA.,7.BETA.,8A.ALPHA.))-; ZINC1734352; EINECS 225-047-6; Tox21_302397; MFCD00075884; (+)-Valencene, technical, >=70%; NSC 148969; NCGC00256249-01; CAS-4630-07-3; 4Betah,5alpha-eremophila-1(10),11-diene; CS-0044199; C17277; F71379; Q289496; 4alpha,10alpha-Dimethyl-6beta-isopropyl-delta1,9-octalin; 4alpha,10alpha-Dimethyl-6beta-isopropyl-.DELTA.1,9-octalin; 1,2,3,5,6,7,8,8a-Octahydro-1,8A-dimethyl-7-(1-methylethenyl)naphthalene, (1R-(1alpha,7beta,8aalpha))-; Naphthalene, 1,2,3,5,6,7,8,8A-octahydro-1,8A-dimethyl-7-(1-methylethenyl)-, (1R-(1alpha,7beta,8aalpha))-
	CAS	4630-07-3
	PubChem CID	9855795
	ChEMBL ID	CHEMBL3186909

*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: Eremophilane, 8,9-secoere	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:	204.35	ALogp:	5.2
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:	0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.543	MDCK Permeability:	0.00001680
Pgp-inhibitor:	0.504	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.806
30% Bioavailability (F30%):	0.044

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.099	Plasma Protein Binding (PPB):	94.58%
Volume Distribution (VD):	2.921	Fu:	3.77%

ADMET: Metabolism

CYP1A2-inhibitor:	0.637	CYP1A2-substrate:	0.746
CYP2C19-inhibitor:	0.375	CYP2C19-substrate:	0.935
CYP2C9-inhibitor:	0.284	CYP2C9-substrate:	0.701
CYP2D6-inhibitor:	0.197	CYP2D6-substrate:	0.855
CYP3A4-inhibitor:	0.738	CYP3A4-substrate:	0.309

ADMET: Excretion

Clearance (CL):

6.842

Half-life (T1/2):

0.141

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.237
Drug-inuced Liver Injury (DILI):	0.198	AMES Toxicity:	0.027
Rat Oral Acute Toxicity:	0.031	Maximum Recommended Daily Dose:	0.919
Skin Sensitization:	0.548	Carcinogencity:	0.744
Eye Corrosion:	0.929	Eye Irritation:	0.98
Respiratory Toxicity:	0.656

*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
ENC001832		1.000			D07BSQ		0.265
ENC001829		0.673			D04SFH		0.253
ENC001834		0.439			D0B4RU		0.250
ENC005063		0.435			D0Z1XD		0.244
ENC005064		0.435			D0I2SD		0.239
ENC002392		0.414			D0G8BV		0.235
ENC001836		0.414			D0F1UL		0.235
ENC001078		0.403			D06XMU		0.235
ENC002990		0.390			D0K0EK		0.235
ENC003255		0.390			D02CJX		0.234

*Note: the compound similarity was calculated by RDKIT.