3,7,11-Trimethyldodeca-2,6,10-trienoic acid

Details

• Internal ID: a20b5933-782d-4b72-ac51-72e430e31213
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3,7,11-trimethyldodeca-2,6,10-trienoic acid
• SMILES (Canonical): CC(=CCCC(=CCCC(=CC(=O)O)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CC(=O)O)C)C)C
• InChI: InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)
• InChI Key: WJHFZYAELPOJIV-UHFFFAOYSA-N
• Popularity: 233 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.49
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• 3,7,11-trimethyldodeca-2,6,10-trienoic acid
• 98SID9VM1V
• 2,6,10-Dodecatrienoic acid, 3,7,11-trimethyl-
• UNII-98SID9VM1V
• 3,7,11-Trimethyl-2,6,10-dodecatrienoic acid
• DTXSID80996937
• WJHFZYAELPOJIV-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.8693	86.93%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4776	47.76%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9260	92.60%
OATP1B3 inhibitior	+	0.8196	81.96%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5934	59.34%
P-glycoprotein inhibitior	-	0.9636	96.36%
P-glycoprotein substrate	-	0.9709	97.09%
CYP3A4 substrate	-	0.6289	62.89%
CYP2C9 substrate	+	0.6145	61.45%
CYP2D6 substrate	-	0.9169	91.69%
CYP3A4 inhibition	-	0.9514	95.14%
CYP2C9 inhibition	-	0.8413	84.13%
CYP2C19 inhibition	-	0.9121	91.21%
CYP2D6 inhibition	-	0.9505	95.05%
CYP1A2 inhibition	-	0.7437	74.37%
CYP2C8 inhibition	-	0.9770	97.70%
CYP inhibitory promiscuity	-	0.8509	85.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6215	62.15%
Carcinogenicity (trinary)	Non-required	0.6783	67.83%
Eye corrosion	+	0.6630	66.30%
Eye irritation	+	0.8221	82.21%
Skin irritation	+	0.7622	76.22%
Skin corrosion	-	0.9788	97.88%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4536	45.36%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.8139	81.39%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.7347	73.47%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6070	60.70%
Acute Oral Toxicity (c)	III	0.7048	70.48%
Estrogen receptor binding	-	0.8599	85.99%
Androgen receptor binding	-	0.7346	73.46%
Thyroid receptor binding	-	0.7133	71.33%
Glucocorticoid receptor binding	-	0.7013	70.13%
Aromatase binding	-	0.7115	71.15%
PPAR gamma	+	0.7376	73.76%
Honey bee toxicity	-	0.9204	92.04%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9892	98.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.76%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.29%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.91%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.90%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.95%	90.17%

Plants that contains it

• Solanum habrochaites

Cross-Links

• PubChem: 93051
• LOTUS: LTS0268032
• wikiData: Q27117003