[13-(Furan-3-yl)-5,16-dihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylbut-2-enoate

Details

• Internal ID: 7edf399a-1397-4b39-a191-8fd80434d5eb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [13-(furan-3-yl)-5,16-dihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C32H42O10/c1-9-16(2)27(36)40-22-23(34)29(4,5)20(14-21(33)38-8)31(7)19-10-12-30(6)25(18-11-13-39-15-18)41-28(37)24(35)32(30,17(19)3)42-26(22)31/h9,11,13,15,19-20,22-26,34-35H,3,10,12,14H2,1-2,4-8H3
• InChI Key: UQGXIRUKWRCXHK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₁₀
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.27779753 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.81
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9598	95.98%
Caco-2	-	0.7815	78.15%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7564	75.64%
OATP2B1 inhibitior	-	0.7159	71.59%
OATP1B1 inhibitior	-	0.4654	46.54%
OATP1B3 inhibitior	-	0.6689	66.89%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9088	90.88%
P-glycoprotein inhibitior	+	0.7880	78.80%
P-glycoprotein substrate	+	0.6966	69.66%
CYP3A4 substrate	+	0.7089	70.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8804	88.04%
CYP3A4 inhibition	+	0.6946	69.46%
CYP2C9 inhibition	-	0.7376	73.76%
CYP2C19 inhibition	-	0.7703	77.03%
CYP2D6 inhibition	-	0.9069	90.69%
CYP1A2 inhibition	-	0.7845	78.45%
CYP2C8 inhibition	+	0.6905	69.05%
CYP inhibitory promiscuity	-	0.6514	65.14%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4670	46.70%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8986	89.86%
Skin irritation	-	0.6234	62.34%
Skin corrosion	-	0.9156	91.56%
Ames mutagenesis	-	0.6607	66.07%
Human Ether-a-go-go-Related Gene inhibition	+	0.6770	67.70%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6237	62.37%
skin sensitisation	-	0.8266	82.66%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5471	54.71%
Acute Oral Toxicity (c)	I	0.7089	70.89%
Estrogen receptor binding	+	0.7651	76.51%
Androgen receptor binding	+	0.7507	75.07%
Thyroid receptor binding	+	0.6225	62.25%
Glucocorticoid receptor binding	+	0.7791	77.91%
Aromatase binding	+	0.7161	71.61%
PPAR gamma	+	0.7422	74.22%
Honey bee toxicity	-	0.7033	70.33%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9927	99.27%

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	99.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.07%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.30%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.66%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.42%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.17%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.41%	93.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.34%	92.62%
CHEMBL1977	P11473	Vitamin D receptor	85.10%	99.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.73%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.69%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.93%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.66%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.75%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.69%	91.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.54%	85.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.21%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.13%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.52%	92.88%

Plants that contains it

• Ekebergia pterophylla

Cross-Links

• PubChem: 162843440
• LOTUS: LTS0066849
• wikiData: Q105277248