(2,11-Dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl) but-2-enoate

Details

• Internal ID: 59a1fb98-6d30-462e-811a-c5447cf58419
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl) but-2-enoate
• InChI: InChI=1S/C19H22O6/c1-5-6-16(21)23-14-9-19(4)15(20)8-12(25-19)10(2)7-13-17(14)11(3)18(22)24-13/h5-6,8,10,13-14,17H,3,7,9H2,1-2,4H3
• InChI Key: ZUSPJLQZGBITEG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.24
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.6826	68.26%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6552	65.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8504	85.04%
OATP1B3 inhibitior	+	0.8080	80.80%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5225	52.25%
P-glycoprotein inhibitior	-	0.4515	45.15%
P-glycoprotein substrate	-	0.5829	58.29%
CYP3A4 substrate	+	0.6631	66.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8999	89.99%
CYP3A4 inhibition	-	0.7016	70.16%
CYP2C9 inhibition	-	0.8980	89.80%
CYP2C19 inhibition	-	0.8607	86.07%
CYP2D6 inhibition	-	0.9480	94.80%
CYP1A2 inhibition	-	0.7575	75.75%
CYP2C8 inhibition	+	0.4913	49.13%
CYP inhibitory promiscuity	-	0.8866	88.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.4246	42.46%
Eye corrosion	-	0.9550	95.50%
Eye irritation	-	0.8786	87.86%
Skin irritation	-	0.6623	66.23%
Skin corrosion	-	0.9272	92.72%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3851	38.51%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5656	56.56%
skin sensitisation	-	0.6265	62.65%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4523	45.23%
Estrogen receptor binding	+	0.7593	75.93%
Androgen receptor binding	+	0.6805	68.05%
Thyroid receptor binding	+	0.6590	65.90%
Glucocorticoid receptor binding	+	0.6485	64.85%
Aromatase binding	-	0.5111	51.11%
PPAR gamma	+	0.5307	53.07%
Honey bee toxicity	-	0.7445	74.45%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9742	97.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.27%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.51%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	95.25%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.06%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.60%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.11%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.94%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.02%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.07%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.71%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.93%	91.19%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.25%	94.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162884793
• LOTUS: LTS0271660
• wikiData: Q105384100