[(1R,2R,4R,5R,6S,7R,9S,10S,11R,13S,15S)-2,4,5,7,10,11-hexaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl] 2-methylpropanoate

Details

• Internal ID: 41ed7fc0-6591-40e7-810b-e1adb375f0b8
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: [(1R,2R,4R,5R,6S,7R,9S,10S,11R,13S,15S)-2,4,5,7,10,11-hexaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl] 2-methylpropanoate
• InChI: InChI=1S/C36H50O17/c1-15(2)32(44)50-27-16(3)26(46-18(5)37)24-29(48-20(7)39)34(13,51-22(9)41)14-35(24,52-23(10)42)36(45)17(4)25(43)30(53-36)33(11,12)31(49-21(8)40)28(27)47-19(6)38/h15,17,24,26-31,45H,3,14H2,1-2,4-13H3/t17-,24-,26-,27-,28+,29+,30+,31-,34+,35+,36+/m0/s1
• InChI Key: YOZBARIOMMBYNL-FVTYOLKWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₀O₁₇
• Molecular Weight: 754.80 g/mol
• Exact Mass: 754.30480012 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 17
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	-	0.8248	82.48%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6532	65.32%
OATP2B1 inhibitior	-	0.7177	71.77%
OATP1B1 inhibitior	+	0.8498	84.98%
OATP1B3 inhibitior	-	0.2143	21.43%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8125	81.25%
P-glycoprotein inhibitior	+	0.8362	83.62%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6802	68.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8668	86.68%
CYP3A4 inhibition	-	0.6149	61.49%
CYP2C9 inhibition	-	0.8094	80.94%
CYP2C19 inhibition	-	0.8347	83.47%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	-	0.7489	74.89%
CYP2C8 inhibition	+	0.4505	45.05%
CYP inhibitory promiscuity	-	0.9159	91.59%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.4593	45.93%
Eye corrosion	-	0.9677	96.77%
Eye irritation	-	0.8793	87.93%
Skin irritation	-	0.6480	64.80%
Skin corrosion	-	0.9056	90.56%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6179	61.79%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	-	0.5728	57.28%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6301	63.01%
Acute Oral Toxicity (c)	III	0.4436	44.36%
Estrogen receptor binding	+	0.7582	75.82%
Androgen receptor binding	+	0.7344	73.44%
Thyroid receptor binding	+	0.5721	57.21%
Glucocorticoid receptor binding	+	0.6839	68.39%
Aromatase binding	+	0.6345	63.45%
PPAR gamma	+	0.7165	71.65%
Honey bee toxicity	-	0.5700	57.00%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9616	96.16%

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	97.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.16%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.55%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.23%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.40%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.59%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	91.42%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.73%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.37%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.31%	85.14%
CHEMBL299	P17252	Protein kinase C alpha	86.91%	98.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.28%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.77%	94.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.75%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.73%	86.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.24%	95.71%
CHEMBL2996	Q05655	Protein kinase C delta	81.87%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.33%	82.69%
CHEMBL5255	O00206	Toll-like receptor 4	80.78%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.37%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.23%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.23%	100.00%

Plants that contains it

• Euphorbia esula

Cross-Links

• PubChem: 163106763
• LOTUS: LTS0201501
• wikiData: Q105351603