[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-4a-(hydroxymethyl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate

Details

• Internal ID: 0bcbebcf-b4ea-4519-8ff3-3bcbe22433f2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-4a-(hydroxymethyl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)OC(=O)C)CO
• SMILES (Isomeric): CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)C)CO
• InChI: InChI=1S/C29H42O10/c1-7-16(2)26(34)39-21-8-9-28(15-36-28)29(14-30)23(38-19(5)32)10-17(3)27(6,25(21)29)12-22(37-18(4)31)20-11-24(33)35-13-20/h11,16-17,21-23,25,30H,7-10,12-15H2,1-6H3/t16-,17+,21+,22-,23-,25+,27-,28-,29+/m0/s1
• InChI Key: FJJDSPCWGZYQBC-YRDAYZMWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₁₀
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.27779753 g/mol
• Topological Polar Surface Area (TPSA): 138.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.62%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.97%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.52%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.39%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.15%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.76%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.02%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	90.36%	90.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.08%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.03%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.07%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.71%	92.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.61%	89.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.29%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.84%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	83.97%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.13%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.86%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.58%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.51%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.99%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.91%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.70%	97.28%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.68%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	80.39%	97.79%

Plants that contains it

• Ajuga ciliata

Cross-Links

• PubChem: 14356973
• LOTUS: LTS0053665
• wikiData: Q104996090