2,6-Dimethyl-2,4,6-octatriene

Details

• Internal ID: 11b3695b-3f43-4e52-ac0c-dccc42bc7b74
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (4E,6E)-2,6-dimethylocta-2,4,6-triene
• SMILES (Canonical): CC=C(C)C=CC=C(C)C
• SMILES (Isomeric): 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+
• InChI Key: GQVMHMFBVWSSPF-SOYUKNQTSA-N
• Popularity: 571 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆
• Molecular Weight: 136.23 g/mol
• Exact Mass: 136.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 2,6-Dimethyl-2,4,6-octatriene
• 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-
• OCIMENE, ALLO
• 2,4,6-Octatriene, 2,6-dimethyl-, (E,E)-
• trans-Alloocimene
• Alloocimene, (4E,6E)-
• trans-allo-ocimene
• (E,E)-2,6-Dimethylocta-2,4,6-triene
• EINECS 211-614-5
• EINECS 221-153-1
• NSC 406263
• UNII-6TF53L340E
• AI3-00737
• 6TF53L340E
• 2,6-Dimethyl-2,4E,6E-octatriene
• DTXCID50196508
• Allocymene
• CAS-673-84-7
• DTXSID4027288
• Neoalloocimene
• Alloocimene I
• NSC406263
• cis-Allo-ocimene
• ocimene (allo-)
• 2,6 - dimethylocta - 2,4,6 - triene
• Z-Neo-allo-ocimene
• (E,E)-allo-ocimene
• ALLOOCIMENE A
• trans,trans-allo-ocimene
• 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
• Tox21_202278
• Tox21_303244
• BBL027750
• LMFA11000042
• STL146333
• AKOS005720971
• AKOS040744565
• NSC-406263
• NCGC00249203-01
• NCGC00257015-01
• NCGC00259827-01
• (2E)-3,7-Dimethyl-2,4,6-octatriene
• (2Z)-3,7-Dimethyl-2,4,6-octatriene
• LS-98066
• 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
• LS-169463
• (4E,6E)-2,6-Dimethyl-2,4,6-octatriene
• 2,4,6-Octatriene, 2,6-dimethyl- (VAN)
• D1277
• 2,4,6-Octatriene, 2,6-dimethyl- (VAN) (8CI)
• 2,6-Dimethyl-2,4,6-octatriene, mixture of isomers
• W-109590
• W-109849
• (E,E) - 2,6 - dimethylocta - 2,4,6 - triene
• Q15628365
• 2,6-Dimethyl-2,4,6-octatriene, technical grade, 80%

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.9269	92.69%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4504	45.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8906	89.06%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7733	77.33%
P-glycoprotein inhibitior	-	0.9893	98.93%
P-glycoprotein substrate	-	0.9690	96.90%
CYP3A4 substrate	-	0.6582	65.82%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.7944	79.44%
CYP3A4 inhibition	-	0.9436	94.36%
CYP2C9 inhibition	-	0.8927	89.27%
CYP2C19 inhibition	-	0.9075	90.75%
CYP2D6 inhibition	-	0.9281	92.81%
CYP1A2 inhibition	-	0.8718	87.18%
CYP2C8 inhibition	-	0.9857	98.57%
CYP inhibitory promiscuity	-	0.6843	68.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6683	66.83%
Carcinogenicity (trinary)	Warning	0.6100	61.00%
Eye corrosion	+	0.9450	94.50%
Eye irritation	+	0.9881	98.81%
Skin irritation	+	0.8007	80.07%
Skin corrosion	-	0.7896	78.96%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5967	59.67%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5897	58.97%
skin sensitisation	+	0.8752	87.52%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.5839	58.39%
Nephrotoxicity	+	0.6972	69.72%
Acute Oral Toxicity (c)	III	0.8122	81.22%
Estrogen receptor binding	-	0.9435	94.35%
Androgen receptor binding	-	0.9663	96.63%
Thyroid receptor binding	-	0.8353	83.53%
Glucocorticoid receptor binding	-	0.7864	78.64%
Aromatase binding	-	0.8435	84.35%
PPAR gamma	-	0.8548	85.48%
Honey bee toxicity	-	0.8860	88.60%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8634	86.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.42%	83.82%
CHEMBL2061	P19793	Retinoid X receptor alpha	81.87%	91.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.78%	96.09%
CHEMBL1870	P28702	Retinoid X receptor beta	80.08%	95.00%

Plants that contains it

• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Apium graveolens
• Artemisia capillaris
• Artemisia dracunculus
• Bellis perennis
• Capsicum annuum
• Citrus × aurantium
• Citrus maxima
• Citrus medica
• Cleonia lusitanica
• Cryptocarya agathophylla
• Cymbopogon flexuosus
• Ferulago trachycarpa
• Foeniculum vulgare
• Leonotis leonurus
• Lindera aggregata
• Litsea cubeba
• Micromeria juliana
• Piper cubeba
• Piper marginatum
• Rhanterium epapposum
• Sequoiadendron giganteum
• Syringa vulgaris
• Syzygium nervosum
• Tagetes minuta
• Vaccinium corymbosum
• Zanthoxylum bungeanum
• Zanthoxylum schinifolium
• Zingiber officinale

Cross-Links

• PubChem: 5368821
• NPASS: NPC288991
• LOTUS: LTS0090999
• wikiData: Q15628365