7-(6-Methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid

Details

• Internal ID: 3f9791cb-330e-44f6-9e94-419b0bbd818c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 7-(6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-dien-10-yl)hepta-2,4,6-trienoic acid
• InChI: InChI=1S/C22H24O6/c1-14-8-6-7-9-15-16(23)12-13-18-20(15)21(22(26)27-14)17(28-18)10-4-2-3-5-11-19(24)25/h2-5,10-15,18,20H,6-9H2,1H3,(H,24,25)
• InChI Key: JNAUHZYEDHLHAJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₆
• Molecular Weight: 384.40 g/mol
• Exact Mass: 384.15728848 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	-	0.5561	55.61%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7006	70.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8571	85.71%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.6406	64.06%
P-glycoprotein inhibitior	+	0.7257	72.57%
P-glycoprotein substrate	-	0.7767	77.67%
CYP3A4 substrate	+	0.5875	58.75%
CYP2C9 substrate	-	0.6339	63.39%
CYP2D6 substrate	-	0.9038	90.38%
CYP3A4 inhibition	-	0.7773	77.73%
CYP2C9 inhibition	-	0.8908	89.08%
CYP2C19 inhibition	-	0.9269	92.69%
CYP2D6 inhibition	-	0.9215	92.15%
CYP1A2 inhibition	+	0.5791	57.91%
CYP2C8 inhibition	-	0.6805	68.05%
CYP inhibitory promiscuity	-	0.9523	95.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4543	45.43%
Eye corrosion	-	0.9049	90.49%
Eye irritation	-	0.9586	95.86%
Skin irritation	+	0.5468	54.68%
Skin corrosion	-	0.8226	82.26%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4267	42.67%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6202	62.02%
skin sensitisation	-	0.8043	80.43%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6292	62.92%
Acute Oral Toxicity (c)	III	0.5157	51.57%
Estrogen receptor binding	+	0.7661	76.61%
Androgen receptor binding	+	0.7179	71.79%
Thyroid receptor binding	-	0.6247	62.47%
Glucocorticoid receptor binding	+	0.6762	67.62%
Aromatase binding	+	0.5610	56.10%
PPAR gamma	-	0.6894	68.94%
Honey bee toxicity	-	0.9327	93.27%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9535	95.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	92.63%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.60%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.24%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.46%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	84.87%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.61%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.50%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.39%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74929622
• LOTUS: LTS0143155
• wikiData: Q104169691