Methyl 16-(furan-3-yl)-12-hydroxy-4,9,9,15-tetramethyl-5,10,18-trioxo-2,6,17-trioxapentacyclo[10.7.0.01,15.03,11.04,8]nonadecane-7-carboxylate

Details

• Internal ID: 42553b26-9b99-4e1e-8c95-65ca46604877
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: methyl 16-(furan-3-yl)-12-hydroxy-4,9,9,15-tetramethyl-5,10,18-trioxo-2,6,17-trioxapentacyclo[10.7.0.01,15.03,11.04,8]nonadecane-7-carboxylate
• InChI: InChI=1S/C26H30O10/c1-22(2)16-15(20(29)32-5)35-21(30)24(16,4)19-14(17(22)28)25(31)8-7-23(3)18(12-6-9-33-11-12)34-13(27)10-26(23,25)36-19/h6,9,11,14-16,18-19,31H,7-8,10H2,1-5H3
• InChI Key: LYSDCKGRHMZZBO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₁₀
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.18389715 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9741	97.41%
Caco-2	-	0.7223	72.23%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8162	81.62%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.6930	69.30%
OATP1B3 inhibitior	-	0.4024	40.24%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8071	80.71%
BSEP inhibitior	-	0.5990	59.90%
P-glycoprotein inhibitior	+	0.7387	73.87%
P-glycoprotein substrate	+	0.5796	57.96%
CYP3A4 substrate	+	0.7048	70.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8469	84.69%
CYP3A4 inhibition	+	0.6152	61.52%
CYP2C9 inhibition	-	0.8049	80.49%
CYP2C19 inhibition	-	0.8248	82.48%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	-	0.8458	84.58%
CYP2C8 inhibition	+	0.7018	70.18%
CYP inhibitory promiscuity	-	0.9619	96.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5229	52.29%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8928	89.28%
Skin irritation	-	0.6684	66.84%
Skin corrosion	-	0.9038	90.38%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7279	72.79%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5230	52.30%
skin sensitisation	-	0.9028	90.28%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5726	57.26%
Acute Oral Toxicity (c)	I	0.5485	54.85%
Estrogen receptor binding	+	0.7584	75.84%
Androgen receptor binding	+	0.7464	74.64%
Thyroid receptor binding	+	0.6052	60.52%
Glucocorticoid receptor binding	+	0.7991	79.91%
Aromatase binding	+	0.6956	69.56%
PPAR gamma	+	0.6228	62.28%
Honey bee toxicity	-	0.7627	76.27%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9736	97.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.48%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.02%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.01%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.10%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.47%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.54%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	80.64%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.40%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.19%	99.23%

Plants that contains it

• Heynea trijuga

Cross-Links

• PubChem: 162938199
• LOTUS: LTS0189890
• wikiData: Q105159521