[(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] butanoate

Details

• Internal ID: 6b44ff3e-51ec-4016-8e0f-49697f406335
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] butanoate
• SMILES (Canonical): CCCC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O
• SMILES (Isomeric): CCCC(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C\C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O
• InChI: InChI=1S/C43H64O17/c1-10-11-35(47)58-39-27(18-37(49)54-9)17-30-21-33(24(2)44)57-38(50)20-28(46)19-31-22-34(55-25(3)45)41(6,7)42(51,59-31)23-32-15-26(16-36(48)53-8)14-29(56-32)12-13-40(4,5)43(39,52)60-30/h12-13,16,18,24,28-34,39,44,46,51-52H,10-11,14-15,17,19-23H2,1-9H3/b13-12-,26-16+,27-18+/t24-,28-,29+,30+,31-,32+,33-,34+,39+,42+,43-/m1/s1
• InChI Key: LJHLORJKOHOIPQ-DQPHZCCOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₄O₁₇
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.41435057 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: 2.40

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	99.35%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	99.15%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	98.90%	98.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.79%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.66%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.50%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	95.97%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.13%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.13%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	92.01%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.58%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.35%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.14%	86.33%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.87%	92.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.31%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.13%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.96%	99.17%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	87.59%	99.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.59%	97.09%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.21%	82.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.49%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.45%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.49%	96.90%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.17%	93.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.62%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	83.57%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	82.67%	98.59%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.13%	89.50%
CHEMBL1871	P10275	Androgen Receptor	81.34%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.25%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.33%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23230685
• LOTUS: LTS0224240
• wikiData: Q104393923