Artemisiatriene

Details

• Internal ID: 8b941b7b-46c3-4bf7-b98b-9825ea766573
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: (3E)-2,5,5-trimethylhepta-1,3,6-triene
• SMILES (Canonical): CC(=C)C=CC(C)(C)C=C
• SMILES (Isomeric): CC(=C)/C=C/C(C)(C)C=C
• InChI: InChI=1S/C10H16/c1-6-10(4,5)8-7-9(2)3/h6-8H,1-2H2,3-5H3/b8-7+
• InChI Key: BYLJEQIUXOYKOB-BQYQJAHWSA-N
• Popularity: 3 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: 4.30
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• Artemisiatriene
• (3E)-2,5,5-trimethylhepta-1,3,6-triene
• 1,3,6-Heptatriene, 2,5,5-trimethyl-
• 29548-02-5
• Artemesia triene
• 2,5,5-trimethyl-1,3,6-heptatriene
• BYLJEQIUXOYKOB-BQYQJAHWSA-N
• DTXSID301316683
• 3,3,6-Trimethyl-1,4,6-heptatriene
• (3E)-2,5,5-Trimethyl-1,3,6-heptatriene
• Q67879702
• 18383-70-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	+	0.8100	81.00%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.5779	57.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9582	95.82%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8989	89.89%
P-glycoprotein inhibitior	-	0.9672	96.72%
P-glycoprotein substrate	-	0.9754	97.54%
CYP3A4 substrate	-	0.6826	68.26%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.8118	81.18%
CYP3A4 inhibition	-	0.8112	81.12%
CYP2C9 inhibition	-	0.8357	83.57%
CYP2C19 inhibition	-	0.8357	83.57%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	-	0.8831	88.31%
CYP2C8 inhibition	-	0.9682	96.82%
CYP inhibitory promiscuity	-	0.7068	70.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6783	67.83%
Carcinogenicity (trinary)	Warning	0.6085	60.85%
Eye corrosion	+	0.9247	92.47%
Eye irritation	+	0.9968	99.68%
Skin irritation	+	0.7734	77.34%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6029	60.29%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	+	0.8887	88.87%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	+	0.5331	53.31%
Nephrotoxicity	+	0.6723	67.23%
Acute Oral Toxicity (c)	III	0.7916	79.16%
Estrogen receptor binding	-	0.8646	86.46%
Androgen receptor binding	-	0.8924	89.24%
Thyroid receptor binding	-	0.7915	79.15%
Glucocorticoid receptor binding	-	0.8623	86.23%
Aromatase binding	-	0.8481	84.81%
PPAR gamma	-	0.7850	78.50%
Honey bee toxicity	-	0.7461	74.61%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9348	93.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	93.02%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.43%	97.25%
CHEMBL2061	P19793	Retinoid X receptor alpha	82.42%	91.67%

Plants that contains it

• Achillea millefolium
• Artemisia cana
• Artemisia monosperma
• Elsholtzia ciliata
• Hedychium yunnanense
• Leonurus japonicus
• Mosla chinensis
• Santolina chamaecyparissus
• Seriphidium herba-alba
• Wurfbainia neoaurantiaca

Cross-Links

• PubChem: 5320377
• NPASS: NPC284174
• LOTUS: LTS0012713
• wikiData: Q67879702