(E,E,E)-2,4,6-Octatriene

Details

• Internal ID: b904eb7a-d250-4888-9ac5-6c8876352d3a
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Olefins > Acyclic olefins > Alkatrienes
• IUPAC Name: (2E,4E,6E)-octa-2,4,6-triene
• SMILES (Canonical): CC=CC=CC=CC
• SMILES (Isomeric): C/C=C/C=C/C=C/C
• InChI: InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-8H,1-2H3/b5-3+,6-4+,8-7+
• InChI Key: CGMDPTNRMYIZTM-NKYSMPERSA-N
• Popularity: 34 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂
• Molecular Weight: 108.18 g/mol
• Exact Mass: 108.093900383 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• (2E,4E,6E)-octa-2,4,6-triene
• 2,4,6-Octatriene
• 15192-80-0
• s2,4,6-Octatriene, (E,E,E)-
• (2E,4E,6E)-2,4,6-Octatriene
• 2,4,6-Octatriene, (E,E,Z)-
• 2,4,6-Octatriene, (E,Z,Z)-
• 2,4,6-Octatriene, (Z,Z,Z)-
• (2E,4E,6E)-2,4,6-Octatriene #
• 2,4,6-Octatriene, (E,E,E)-
• 19703-43-6
• CGMDPTNRMYIZTM-NKYSMPERSA-N
• DTXSID601037030
• 14947-20-7
• (2E,4E,6Z)-2,4,6-Octatriene
• (2Z,4E,6Z)-2,4,6-Octatriene
• (2Z,4Z,6Z)-2,4,6-Octatriene
• (E,E,E)-CH3CH=CHCH=CHCH=CHCH3
• 2417-80-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.9014	90.14%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5904	59.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9371	93.71%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8024	80.24%
P-glycoprotein inhibitior	-	0.9871	98.71%
P-glycoprotein substrate	-	0.9922	99.22%
CYP3A4 substrate	-	0.7976	79.76%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.7944	79.44%
CYP3A4 inhibition	-	0.9719	97.19%
CYP2C9 inhibition	-	0.9386	93.86%
CYP2C19 inhibition	-	0.9383	93.83%
CYP2D6 inhibition	-	0.9566	95.66%
CYP1A2 inhibition	-	0.8741	87.41%
CYP2C8 inhibition	-	0.9926	99.26%
CYP inhibitory promiscuity	-	0.8488	84.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7183	71.83%
Carcinogenicity (trinary)	Non-required	0.4619	46.19%
Eye corrosion	+	0.9890	98.90%
Eye irritation	+	0.9967	99.67%
Skin irritation	+	0.9167	91.67%
Skin corrosion	-	0.7639	76.39%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6652	66.52%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	+	0.8910	89.10%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6826	68.26%
Acute Oral Toxicity (c)	III	0.7782	77.82%
Estrogen receptor binding	-	0.9182	91.82%
Androgen receptor binding	-	0.8410	84.10%
Thyroid receptor binding	-	0.8375	83.75%
Glucocorticoid receptor binding	-	0.8231	82.31%
Aromatase binding	-	0.9018	90.18%
PPAR gamma	-	0.9189	91.89%
Honey bee toxicity	-	0.8742	87.42%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7108	71.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

Plants that contains it

• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Zanthoxylum bungeanum
• Zanthoxylum schinifolium

Cross-Links

• PubChem: 5368766
• NPASS: NPC124615
• LOTUS: LTS0105082
• wikiData: Q105102516