methyl (2Z)-2-[(1S,3S,5S,7S,10S,11S,15R,16R,19R,20R,21R,24R,26S,29R)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-enyl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.13,7.111,15.021,26]nonacosan-13-ylidene]acetate

Details

• Internal ID: 57d18f64-837f-4381-8149-e4488f2db45a
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: methyl (2Z)-2-[(1S,3S,5S,7S,10S,11S,15R,16R,19R,20R,21R,24R,26S,29R)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-enyl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.13,7.111,15.021,26]nonacosan-13-ylidene]acetate
• SMILES (Canonical): CC1CCC2(C(C3CCC(C4CC(=CC(=O)OC)CC(O4)(C(C(=O)OC5CC(OC(C5C)CC(C2C1=O)(O3)O)C=C(C)C)C)O)O)C)O
• SMILES (Isomeric): C[C@@H]1CC[C@]2([C@@H]([C@H]3CC[C@H]([C@H]4C/C(=C/C(=O)OC)/C[C@](O4)([C@@H](C(=O)O[C@H]5C[C@H](O[C@H]([C@H]5C)C[C@@]([C@@H]2C1=O)(O3)O)C=C(C)C)C)O)O)C)O
• InChI: InChI=1S/C36H54O12/c1-18(2)12-24-15-27-20(4)29(45-24)17-36(43)32-31(39)19(3)10-11-34(32,41)21(5)26(47-36)9-8-25(37)28-13-23(14-30(38)44-7)16-35(42,48-28)22(6)33(40)46-27/h12,14,19-22,24-29,32,37,41-43H,8-11,13,15-17H2,1-7H3/b23-14-/t19-,20+,21-,22-,24-,25-,26-,27+,28-,29+,32-,34-,35+,36+/m1/s1
• InChI Key: WILYBKPDJRBLGL-JHCIIYJTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₄O₁₂
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.36152715 g/mol
• Topological Polar Surface Area (TPSA): 178.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.70%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.53%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.10%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.18%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.92%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.52%	89.00%
CHEMBL299	P17252	Protein kinase C alpha	90.49%	98.03%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.87%	89.05%
CHEMBL340	P08684	Cytochrome P450 3A4	89.58%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.81%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.11%	94.80%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.78%	95.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.10%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.34%	86.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.02%	98.75%
CHEMBL1902	P62942	FK506-binding protein 1A	83.82%	97.05%
CHEMBL2664	P23526	Adenosylhomocysteinase	83.74%	86.67%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.54%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.57%	96.95%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.46%	95.58%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.82%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.52%	96.77%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.46%	91.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.35%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.94%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.76%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	80.37%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.37%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101937130
• LOTUS: LTS0077772
• wikiData: Q105306352