[12-(Hydroxymethyl)-2,7-dimethyl-5,8-dioxo-3,9-dioxatetracyclo[9.3.0.02,4.06,10]tetradec-12-en-1-yl] 2-methylbut-2-enoate

Details

• Internal ID: 29f614d5-04a4-4e13-92e3-343d95370a33
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [12-(hydroxymethyl)-2,7-dimethyl-5,8-dioxo-3,9-dioxatetracyclo[9.3.0.02,4.06,10]tetradec-12-en-1-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C20H24O7/c1-5-9(2)17(23)27-20-7-6-11(8-21)13(20)15-12(10(3)18(24)25-15)14(22)16-19(20,4)26-16/h5-6,10,12-13,15-16,21H,7-8H2,1-4H3
• InChI Key: XVDQKHDMHUCVRG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₇
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.15220310 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9632	96.32%
Caco-2	+	0.5632	56.32%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7260	72.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8492	84.92%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8212	82.12%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6470	64.70%
P-glycoprotein inhibitior	-	0.4720	47.20%
P-glycoprotein substrate	-	0.5072	50.72%
CYP3A4 substrate	+	0.6451	64.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8996	89.96%
CYP3A4 inhibition	-	0.8077	80.77%
CYP2C9 inhibition	-	0.8356	83.56%
CYP2C19 inhibition	-	0.8781	87.81%
CYP2D6 inhibition	-	0.9404	94.04%
CYP1A2 inhibition	-	0.7968	79.68%
CYP2C8 inhibition	-	0.6661	66.61%
CYP inhibitory promiscuity	-	0.9060	90.60%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5662	56.62%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.9471	94.71%
Skin irritation	-	0.6400	64.00%
Skin corrosion	-	0.9358	93.58%
Ames mutagenesis	-	0.5091	50.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.3763	37.63%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6527	65.27%
skin sensitisation	-	0.7976	79.76%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7101	71.01%
Acute Oral Toxicity (c)	I	0.3052	30.52%
Estrogen receptor binding	+	0.7857	78.57%
Androgen receptor binding	+	0.6674	66.74%
Thyroid receptor binding	-	0.5247	52.47%
Glucocorticoid receptor binding	+	0.7450	74.50%
Aromatase binding	-	0.4882	48.82%
PPAR gamma	+	0.5247	52.47%
Honey bee toxicity	-	0.7367	73.67%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9369	93.69%

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	98.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.70%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.83%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.14%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.90%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.44%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.14%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.52%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.31%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.38%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	80.43%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.30%	100.00%

Plants that contains it

• Eupatorium perfoliatum

Cross-Links

• PubChem: 162923585
• LOTUS: LTS0180471
• wikiData: Q105342796