[(3R,5S,8S,11S,12S,13S,15R,16S)-5-(acetyloxymethyl)-13-hydroxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-16-yl] 2-methylprop-2-enoate

Details

• Internal ID: 1ff8a292-3cf9-4fc5-961d-a8ef1b0f9856
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: [(3R,5S,8S,11S,12S,13S,15R,16S)-5-(acetyloxymethyl)-13-hydroxy-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-16-yl] 2-methylprop-2-enoate
• SMILES (Canonical): CC1CCC2C3(C1(C(C4=C(C5CC(C4(C3)O5)(C(=O)O2)COC(=O)C)C)OC(=O)C(=C)C)C)O
• SMILES (Isomeric): C[C@H]1CC[C@H]2[C@]3([C@@]1([C@@H](C4=C([C@H]5C[C@]([C@]4(C3)O5)(C(=O)O2)COC(=O)C)C)OC(=O)C(=C)C)C)O
• InChI: InChI=1S/C25H32O8/c1-12(2)20(27)32-19-18-14(4)16-9-23(11-30-15(5)26)21(28)31-17-8-7-13(3)22(19,6)24(17,29)10-25(18,23)33-16/h13,16-17,19,29H,1,7-11H2,2-6H3/t13-,16+,17-,19+,22-,23+,24+,25+/m0/s1
• InChI Key: XOMIIMFMCRPSTG-XEYIFKCBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₈
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.20971797 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 1.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.79%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.33%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.17%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	89.11%	91.19%
CHEMBL2581	P07339	Cathepsin D	87.01%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.72%	89.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.91%	92.68%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.84%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.31%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.26%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.13%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.65%	95.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.61%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.61%	91.07%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.34%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.94%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.82%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	81.81%	97.79%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.62%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.55%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.18%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.42%	99.23%
CHEMBL1871	P10275	Androgen Receptor	80.10%	96.43%

Plants that contains it

• Ligularia veitchiana

Cross-Links

• PubChem: 101702825
• LOTUS: LTS0112414
• wikiData: Q105337809