[4-Acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate

Details

• Internal ID: 59b3ba64-028c-4c61-934d-8d98be79cd66
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [4-acetyloxy-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.01,13.03,9]octadecan-5-yl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC1C(C2C(C(OC1(C)C)C=O)(C(=O)C3CC4(C(OC(=O)CC4(C3=C)O2)C5=COC=C5)C)C)OC(=O)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC1C(C2C(C(OC1(C)C)C=O)(C(=O)C3CC4(C(OC(=O)CC4(C3=C)O2)C5=COC=C5)C)C)OC(=O)C
• InChI: InChI=1S/C43H62O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(46)51-38-35(50-29(3)45)39-42(7,32(26-44)53-40(38,4)5)36(48)31-24-41(6)37(30-22-23-49-27-30)52-34(47)25-43(41,54-39)28(31)2/h22-23,26-27,31-32,35,37-39H,2,8-21,24-25H2,1,3-7H3
• InChI Key: ZJKRXJKDQHQSET-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₂O₁₁
• Molecular Weight: 754.90 g/mol
• Exact Mass: 754.42921279 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 8.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	99.33%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.62%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.26%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.67%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	95.71%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.37%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.10%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.80%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.85%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	90.75%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.10%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.11%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.25%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.88%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	85.58%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.64%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.43%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.42%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.83%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.51%	97.25%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.97%	80.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.85%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.77%	83.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.90%	93.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.72%	94.80%

Plants that contains it

• Astrotrichilia voamatata

Cross-Links

• PubChem: 162910769
• LOTUS: LTS0218393
• wikiData: Q105377954