methyl (1R,4R,5S,6R,7S,8R,10R,14R,15R,16S,18R,19S,22S,23S,25R,26R)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-(2-methylprop-2-enoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate

Details

• Internal ID: ffeccbfc-4a3d-4f81-8337-1b4ea040f10c
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: methyl (1R,4R,5S,6R,7S,8R,10R,14R,15R,16S,18R,19S,22S,23S,25R,26R)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-(2-methylprop-2-enoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate
• SMILES (Canonical): CC(=C)C(=O)OC1CC(C2(COC3C2C14COC(C4C5(C3OC6(C5(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC)C)OC(=O)C
• SMILES (Isomeric): CC(=C)C(=O)O[C@@H]1C[C@@H]([C@@]2(CO[C@H]3[C@H]2[C@@]14CO[C@]([C@@H]4[C@@]5([C@H]3O[C@@]6([C@]5([C@H]7C[C@@H]6[C@@]8(C=CO[C@@H]8O7)O)O)C)C)(C(=O)OC)OC)C)OC(=O)C
• InChI: InChI=1S/C34H44O14/c1-15(2)24(36)46-19-12-18(45-16(3)35)28(4)13-43-21-22(28)31(19)14-44-33(41-8,26(37)40-7)25(31)29(5)23(21)48-30(6)17-11-20(34(29,30)39)47-27-32(17,38)9-10-42-27/h9-10,17-23,25,27,38-39H,1,11-14H2,2-8H3/t17-,18-,19+,20+,21-,22+,23-,25+,27+,28-,29-,30-,31+,32+,33+,34+/m0/s1
• InChI Key: YBDUBYIENXRPDS-PPNKAVLHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₁₄
• Molecular Weight: 676.70 g/mol
• Exact Mass: 676.27310607 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 0.70

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	97.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	95.23%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.83%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.65%	85.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.78%	97.28%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.06%	89.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.54%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.92%	97.14%
CHEMBL1951	P21397	Monoamine oxidase A	86.70%	91.49%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.07%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.47%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.04%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.77%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.44%	97.47%
CHEMBL5028	O14672	ADAM10	82.47%	97.50%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.92%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.92%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.11%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.97%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.18%	91.07%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 163074234
• LOTUS: LTS0178998
• wikiData: Q105345778