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	2,6-Dimethyl-2,4,6-octatriene
	Molecular Formula	C10H16
	IUPAC Name*	(4E,6E)-2,6-dimethylocta-2,4,6-triene
	SMILES	C/C=C(\C)/C=C/C=C(C)C
	InChI	InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+
	InChIKey	GQVMHMFBVWSSPF-SOYUKNQTSA-N
	Synonyms	2,6-Dimethyl-2,4,6-octatriene; Alloocimene; 673-84-7; ALLO-OCIMENE; 3016-19-1; (4E,6E)-Alloocimene; trans,trans-Alloocimene; (4E,6E)-Allocimene; (4E,6E)-2,6-dimethylocta-2,4,6-triene; 2,6-Dimethylocta-2,4,6-triene; (E,E)-2,6-Dimethyl-2,4,6-octatriene; 2,4,6-Octatriene, 2,6-dimethyl-, (4E,6E)-; 2,4,6-Octatriene, 2,6-dimethyl-; 2,4,6-Octatriene, 2,6-dimethyl-, (E,E)-; trans-Alloocimene; (E,E)-2,6-Dimethylocta-2,4,6-triene; Alloocimene, (4E,6E)-; trans-allo-ocimene; 6TF53L340E; 2,6-Dimethyl-2,4E,6E-octatriene; DSSTox_CID_7288; DSSTox_RID_78388; DSSTox_GSID_27288; Allocymene; OCIMENE, ALLO; CAS-673-84-7; EINECS 211-614-5; EINECS 221-153-1; NSC 406263; Neoalloocimene; UNII-6TF53L340E; AI3-00737; Alloocimene I; NSC406263; cis-Allo-ocimene; ocimene (allo-); Z-Neo-allo-ocimene; (E,E)-allo-ocimene; ALLOOCIMENE A; trans,trans-allo-ocimene; Alloocimene, tech. grade; UNII-J9D0BS5BZN; (4E,6E)-allo-ocimene; J9D0BS5BZN; (E,E)-ALLOOCIMENE; OCIMENE, A110; 4-trans-6-trans-alloocimene; ALLOCYMENE APPROX.80%; CHEMBL2268552; CHEBI:90064; DTXSID00883936; CHEBI:141222; ZINC1599076; Tox21_202278; Tox21_303244; BBL027750; LMFA11000042; MFCD00009278; STL146333; AKOS005720971; NSC-406263; NCGC00249203-01; NCGC00257015-01; NCGC00259827-01; (2E)-3,7-Dimethyl-2,4,6-octatriene; (2Z)-3,7-Dimethyl-2,4,6-octatriene; VS-08587; 2,6-Dimethyl-octa-2,4,6-triene, trans; 2,6-Octatriene, 2,6-dimethyl- (VAN8C; 2,6-dimethyl-octa-2,4trans,6trans-triene; (4E,6E)-2,6-Dimethyl-2,4,6-octatriene; 2,4,6-Octatriene, 2,6-dimethyl- (VAN); D1277; 2,6-Dimethyl-2,4,6-octatriene, mixture of isomers; W-109590; W-109849; Q15628365; 2,6-Dimethyl-2,4,6-octatriene, technical grade, 80%
	CAS	3016-19-1
	PubChem CID	5368821
	ChEMBL ID	CHEMBL2268552

*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: Acyclic 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:	4.2
HBD:	0	HBA:	0
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	0
Heavy Atoms:	10	QED Weighted:	0.499

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.188	MDCK Permeability:	0.00001990
Pgp-inhibitor:	0	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.838	Plasma Protein Binding (PPB):	89.10%
Volume Distribution (VD):	1.624	Fu:	18.23%

ADMET: Metabolism

CYP1A2-inhibitor:	0.833	CYP1A2-substrate:	0.959
CYP2C19-inhibitor:	0.559	CYP2C19-substrate:	0.942
CYP2C9-inhibitor:	0.121	CYP2C9-substrate:	0.975
CYP2D6-inhibitor:	0.785	CYP2D6-substrate:	0.932
CYP3A4-inhibitor:	0.03	CYP3A4-substrate:	0.404

ADMET: Excretion

Clearance (CL):

5.741

Half-life (T1/2):

0.734

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.068
Drug-inuced Liver Injury (DILI):	0.042	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.013	Maximum Recommended Daily Dose:	0.705
Skin Sensitization:	0.922	Carcinogencity:	0.392
Eye Corrosion:	0.978	Eye Irritation:	0.995
Respiratory Toxicity:	0.279

*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
ENC001740		0.571			D0S7WX		0.277
ENC001718		0.368			D0G3PI		0.269
ENC001568		0.333			D02DGU		0.269
ENC000526		0.333			D00DKK		0.269
ENC001629		0.323			D05QDC		0.250
ENC003853		0.317			D0B1IP		0.231
ENC003854		0.317			D0M1PQ		0.209
ENC003852		0.310			D05XQE		0.194
ENC001424		0.310			D09XWD		0.182
ENC001434		0.310			D0MY8N		0.162

*Note: the compound similarity was calculated by RDKIT.