[5-[Furan-3-yl(methoxy)methyl]-12-(1-hydroxy-2-methoxy-2-oxoethyl)-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxo-10-tricyclo[7.3.1.02,7]tridec-6-enyl] 2-methylpropanoate

Details

• Internal ID: fe196ea0-ec30-4c1d-81e7-79abfecab448
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [5-[furan-3-yl(methoxy)methyl]-12-(1-hydroxy-2-methoxy-2-oxoethyl)-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxo-10-tricyclo[7.3.1.02,7]tridec-6-enyl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C2CC3=C(C(CCC3C(C2=O)(C(C1(C)C)C(C(=O)OC)O)C)(C)C(C4=COC=C4)OC)CC(=O)OC
• SMILES (Isomeric): CC(C)C(=O)OC1C2CC3=C(C(CCC3C(C2=O)(C(C1(C)C)C(C(=O)OC)O)C)(C)C(C4=COC=C4)OC)CC(=O)OC
• InChI: InChI=1S/C33H46O10/c1-17(2)29(37)43-28-20-14-19-21(33(6,26(20)36)25(31(28,3)4)24(35)30(38)41-9)10-12-32(5,22(19)15-23(34)39-7)27(40-8)18-11-13-42-16-18/h11,13,16-17,20-21,24-25,27-28,35H,10,12,14-15H2,1-9H3
• InChI Key: XZOKZMIXGVWGFU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₆O₁₀
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.30909766 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.60
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	-	0.7834	78.34%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6976	69.76%
OATP2B1 inhibitior	-	0.7160	71.60%
OATP1B1 inhibitior	+	0.7600	76.00%
OATP1B3 inhibitior	-	0.3811	38.11%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8266	82.66%
P-glycoprotein inhibitior	+	0.7763	77.63%
P-glycoprotein substrate	+	0.6481	64.81%
CYP3A4 substrate	+	0.6987	69.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8291	82.91%
CYP3A4 inhibition	+	0.6991	69.91%
CYP2C9 inhibition	-	0.7043	70.43%
CYP2C19 inhibition	-	0.7774	77.74%
CYP2D6 inhibition	-	0.9193	91.93%
CYP1A2 inhibition	-	0.5994	59.94%
CYP2C8 inhibition	+	0.5971	59.71%
CYP inhibitory promiscuity	-	0.8081	80.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5122	51.22%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.8897	88.97%
Skin irritation	-	0.5847	58.47%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4509	45.09%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.8430	84.30%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7501	75.01%
Acute Oral Toxicity (c)	I	0.3743	37.43%
Estrogen receptor binding	+	0.7992	79.92%
Androgen receptor binding	+	0.7274	72.74%
Thyroid receptor binding	+	0.5406	54.06%
Glucocorticoid receptor binding	+	0.8153	81.53%
Aromatase binding	+	0.6852	68.52%
PPAR gamma	+	0.7883	78.83%
Honey bee toxicity	-	0.7349	73.49%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9965	99.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.36%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.76%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.05%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.76%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.25%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.58%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.20%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.08%	92.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.81%	94.80%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.93%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.50%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.33%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.40%	86.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.93%	92.88%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.83%	94.33%
CHEMBL5028	O14672	ADAM10	84.82%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.58%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.85%	91.07%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.86%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.79%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.39%	99.23%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.91%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.76%	95.56%

Plants that contains it

• Khaya senegalensis

Cross-Links

• PubChem: 162864480
• LOTUS: LTS0006485
• wikiData: Q105345077