[(1S,3S,5Z,7R,8E,11S,12S,13E,15R,17R,21R,23R,25S)-12-butanoyloxy-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-25-yl] 3-methylbutanoate

Details

• Internal ID: ae731dd5-63c3-46f3-b44a-69538665d2a4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1S,3S,5Z,7R,8E,11S,12S,13E,15R,17R,21R,23R,25S)-12-butanoyloxy-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-25-yl] 3-methylbutanoate
• 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)CC(C)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)CC(C)C)O)[C@@H](C)O
• InChI: InChI=1S/C46H70O17/c1-11-12-37(49)61-42-29(20-39(51)57-10)19-32-23-35(27(4)47)59-41(53)22-30(48)21-33-24-36(60-40(52)15-26(2)3)44(7,8)45(54,62-33)25-34-17-28(18-38(50)56-9)16-31(58-34)13-14-43(5,6)46(42,55)63-32/h13-14,18,20,26-27,30-36,42,47-48,54-55H,11-12,15-17,19,21-25H2,1-10H3/b14-13+,28-18+,29-20+/t27-,30-,31+,32-,33-,34+,35-,36+,42+,45+,46-/m1/s1
• InChI Key: OUVYQBNLDHLZNW-OIVDDIEPSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₁₇
• Molecular Weight: 895.00 g/mol
• Exact Mass: 894.46130076 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: 3.60

Synonyms

• CHEMBL494335

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
CHEMBL299	P17252	Protein kinase C alpha	99.44%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.39%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	99.24%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.59%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.81%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.77%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.40%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.91%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.03%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.51%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.43%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.56%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	90.51%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.98%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.59%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.51%	99.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.09%	82.50%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.58%	92.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.88%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.51%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	85.05%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.91%	100.00%
CHEMBL1871	P10275	Androgen Receptor	84.31%	96.43%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	84.06%	99.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.73%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.66%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.92%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.01%	97.25%

Plants that contains it

• Chamaemelum nobile

Cross-Links

• PubChem: 44559608
• LOTUS: LTS0198138
• wikiData: Q104393916