[(1S,3R,4R,5R,7S,8R,10R,11S,12S,13S,16S)-5,16-diacetyloxy-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] (2R)-2-methylbutanoate

Details

• Internal ID: e3aedf78-16c8-4d1e-b378-5c02b97a890c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1S,3R,4R,5R,7S,8R,10R,11S,12S,13S,16S)-5,16-diacetyloxy-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C2C(C(C(C1OC(=O)C)(C)C)CC(=O)OC)(C(=O)C3C(C4(C(OC(=O)C(C4(C3=C)O2)OC(=O)C)C5=COC=C5)C)O)C
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]([C@H](C([C@H]1OC(=O)C)(C)C)CC(=O)OC)(C(=O)[C@H]3[C@@H]([C@]4([C@@H](OC(=O)[C@H]([C@@]4(C3=C)O2)OC(=O)C)C5=COC=C5)C)O)C
• InChI: InChI=1S/C36H46O14/c1-11-16(2)31(42)48-24-28(46-18(4)37)33(6,7)21(14-22(39)44-10)34(8)25(40)23-17(3)36(50-29(24)34)30(47-19(5)38)32(43)49-27(20-12-13-45-15-20)35(36,9)26(23)41/h12-13,15-16,21,23-24,26-30,41H,3,11,14H2,1-2,4-10H3/t16-,21+,23+,24+,26+,27+,28+,29+,30-,34+,35+,36-/m1/s1
• InChI Key: OPNCNLNPCUFGKK-LBSZLCDRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₆O₁₄
• Molecular Weight: 702.70 g/mol
• Exact Mass: 702.28875614 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: 2.50

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.02%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.40%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.71%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	92.65%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.05%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.67%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.99%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.65%	92.62%
CHEMBL2996	Q05655	Protein kinase C delta	85.11%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.06%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.76%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.54%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.17%	95.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.37%	97.28%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.49%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.13%	96.90%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.77%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.56%	96.00%

Plants that contains it

• Sandoricum koetjape

Cross-Links

• PubChem: 163194114
• LOTUS: LTS0018362
• wikiData: Q105196445