[(4R,8S,9R,11R)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 3-methylbutanoate

Details

• Internal ID: 6032b4ae-1a0a-4735-bb7f-9f9d0a947e1d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(4R,8S,9R,11R)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 3-methylbutanoate
• InChI: InChI=1S/C20H24O6/c1-10(2)6-17(22)24-15-9-20(5)16(21)8-13(26-20)11(3)7-14-18(15)12(4)19(23)25-14/h8,10,14-15,18H,3-4,6-7,9H2,1-2,5H3/t14-,15-,18+,20-/m1/s1
• InChI Key: SWPUERJMOIMILU-DZJHOTPTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₆
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.15728848 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9861	98.61%
Caco-2	+	0.5210	52.10%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7026	70.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8500	85.00%
OATP1B3 inhibitior	-	0.3204	32.04%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5476	54.76%
P-glycoprotein inhibitior	-	0.4562	45.62%
P-glycoprotein substrate	+	0.5472	54.72%
CYP3A4 substrate	+	0.6389	63.89%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8874	88.74%
CYP3A4 inhibition	-	0.6235	62.35%
CYP2C9 inhibition	-	0.8131	81.31%
CYP2C19 inhibition	-	0.7810	78.10%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	-	0.8080	80.80%
CYP2C8 inhibition	-	0.6984	69.84%
CYP inhibitory promiscuity	-	0.8021	80.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8143	81.43%
Carcinogenicity (trinary)	Non-required	0.4423	44.23%
Eye corrosion	-	0.9590	95.90%
Eye irritation	-	0.7259	72.59%
Skin irritation	-	0.6832	68.32%
Skin corrosion	-	0.9314	93.14%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5812	58.12%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.7406	74.06%
skin sensitisation	-	0.5616	56.16%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7523	75.23%
Acute Oral Toxicity (c)	III	0.5264	52.64%
Estrogen receptor binding	+	0.7292	72.92%
Androgen receptor binding	+	0.6699	66.99%
Thyroid receptor binding	+	0.6054	60.54%
Glucocorticoid receptor binding	+	0.6935	69.35%
Aromatase binding	-	0.5101	51.01%
PPAR gamma	+	0.5697	56.97%
Honey bee toxicity	-	0.7768	77.68%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5050	50.50%
Fish aquatic toxicity	+	0.9820	98.20%

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	98.35%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.05%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.87%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.64%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.93%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.16%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.37%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.47%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	83.13%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.87%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.35%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.67%	97.14%

Plants that contains it

• Helianthus angustifolius

Cross-Links

• PubChem: 162866509
• LOTUS: LTS0170758
• wikiData: Q105262815