Methyl 2-[6-(furan-3-yl)-1,5,15,15-tetramethyl-14-(3-methyl-2-oxopent-3-enoxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate

Details

• Internal ID: a5e9c485-ce60-47e5-a30d-90dd9c5dceec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: methyl 2-[6-(furan-3-yl)-1,5,15,15-tetramethyl-14-(3-methyl-2-oxopent-3-enoxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
• InChI: InChI=1S/C33H42O8/c1-8-18(2)24(34)17-40-30-21-13-20-22(33(6,28(21)37)25(31(30,3)4)15-26(35)38-7)9-11-32(5)23(20)14-27(36)41-29(32)19-10-12-39-16-19/h8,10,12,16,21-22,25,29-30H,9,11,13-15,17H2,1-7H3
• InChI Key: AQGPNYISVMVMTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₈
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.28796829 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 5.72
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	-	0.7277	72.77%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8812	88.12%
OATP2B1 inhibitior	-	0.5772	57.72%
OATP1B1 inhibitior	-	0.5533	55.33%
OATP1B3 inhibitior	+	0.9223	92.23%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9956	99.56%
P-glycoprotein inhibitior	+	0.8793	87.93%
P-glycoprotein substrate	+	0.6048	60.48%
CYP3A4 substrate	+	0.6918	69.18%
CYP2C9 substrate	-	0.8208	82.08%
CYP2D6 substrate	-	0.8882	88.82%
CYP3A4 inhibition	+	0.7274	72.74%
CYP2C9 inhibition	-	0.7743	77.43%
CYP2C19 inhibition	-	0.8519	85.19%
CYP2D6 inhibition	-	0.9151	91.51%
CYP1A2 inhibition	-	0.8709	87.09%
CYP2C8 inhibition	+	0.7736	77.36%
CYP inhibitory promiscuity	-	0.6214	62.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4998	49.98%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9007	90.07%
Skin irritation	-	0.6993	69.93%
Skin corrosion	-	0.9416	94.16%
Ames mutagenesis	-	0.6548	65.48%
Human Ether-a-go-go-Related Gene inhibition	+	0.8410	84.10%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6660	66.60%
skin sensitisation	-	0.8758	87.58%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4834	48.34%
Acute Oral Toxicity (c)	I	0.7327	73.27%
Estrogen receptor binding	+	0.8539	85.39%
Androgen receptor binding	+	0.7361	73.61%
Thyroid receptor binding	+	0.5946	59.46%
Glucocorticoid receptor binding	+	0.8688	86.88%
Aromatase binding	+	0.7072	70.72%
PPAR gamma	+	0.7801	78.01%
Honey bee toxicity	-	0.7332	73.32%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9953	99.53%

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	98.38%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.00%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.76%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	94.37%	91.24%
CHEMBL4040	P28482	MAP kinase ERK2	93.43%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.42%	86.33%
CHEMBL3038469	P24941	CDK2/Cyclin A	90.32%	91.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.73%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.35%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.71%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.65%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	86.42%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.38%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.33%	99.23%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.77%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.84%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.81%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.57%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.97%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	81.77%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.64%	85.14%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	81.25%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.14%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.00%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.21%	99.17%

Plants that contains it

• Cipadessa baccifera

Cross-Links

• PubChem: 162820289
• LOTUS: LTS0252512
• wikiData: Q103816346