[5-(2,3,3a,4,5,6a-Hexahydrofuro[2,3-b]furan-5-yl)-2-acetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylbutanoate

Details

• Internal ID: c2a397f5-e0b5-4381-af28-d5a19876ce9b
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: [5-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-2-acetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylbutanoate
• InChI: InChI=1S/C27H40O8/c1-6-14(2)22(29)35-24-27-19(11-18(33-24)12-26(27)13-31-26)25(5,15(3)9-21(27)32-16(4)28)20-10-17-7-8-30-23(17)34-20/h14-15,17-21,23-24H,6-13H2,1-5H3
• InChI Key: TXPLXNCFICIERS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₈
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.27231823 g/mol
• Topological Polar Surface Area (TPSA): 92.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9783	97.83%
Caco-2	-	0.6575	65.75%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7710	77.10%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8540	85.40%
OATP1B3 inhibitior	+	0.9696	96.96%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6108	61.08%
P-glycoprotein inhibitior	-	0.4517	45.17%
P-glycoprotein substrate	+	0.5410	54.10%
CYP3A4 substrate	+	0.6951	69.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8645	86.45%
CYP3A4 inhibition	-	0.7476	74.76%
CYP2C9 inhibition	-	0.7872	78.72%
CYP2C19 inhibition	-	0.7242	72.42%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.8822	88.22%
CYP2C8 inhibition	+	0.6311	63.11%
CYP inhibitory promiscuity	-	0.7879	78.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6196	61.96%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.8541	85.41%
Skin irritation	-	0.7466	74.66%
Skin corrosion	-	0.9138	91.38%
Ames mutagenesis	-	0.5437	54.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6315	63.15%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.9039	90.39%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5502	55.02%
Acute Oral Toxicity (c)	III	0.3594	35.94%
Estrogen receptor binding	+	0.8529	85.29%
Androgen receptor binding	+	0.6741	67.41%
Thyroid receptor binding	+	0.5171	51.71%
Glucocorticoid receptor binding	+	0.7375	73.75%
Aromatase binding	+	0.6848	68.48%
PPAR gamma	+	0.7340	73.40%
Honey bee toxicity	-	0.7627	76.27%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9822	98.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.53%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.28%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.58%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.06%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	90.16%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.79%	96.47%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.46%	89.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.47%	96.77%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.26%	97.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.16%	82.69%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.01%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.20%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	86.98%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.30%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.36%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.30%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.05%	91.07%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.32%	96.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.21%	89.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.13%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.04%	92.62%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.55%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.24%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.21%	85.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.76%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.56%	92.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.53%	82.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.38%	89.00%
CHEMBL1914	P06276	Butyrylcholinesterase	81.29%	95.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.10%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.73%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.45%	97.79%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.32%	95.71%

Plants that contains it

• Scutellaria columnae

Cross-Links

• PubChem: 75094441
• LOTUS: LTS0248131
• wikiData: Q105266899