[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-[(E)-2-methylbut-2-enoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2R)-2-methylbutanoate

Details

• Internal ID: 2a426b13-8046-4dc3-9fc9-62b56dfaa01c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-[(E)-2-methylbut-2-enoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2R)-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(=CC)C)COC(=O)C
• 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(=C/C)/C)COC(=O)C
• InChI: InChI=1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h10,14,19,21,25-27,29H,9,11-13,15-18H2,1-8H3/b20-10+/t19-,21-,25-,26+,27+,29-,32+,33+,34-/m1/s1
• InChI Key: YUTIPMUBYJJHKA-OSDXTLAWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₈O₁₁
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.31966234 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 4.20

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	98.79%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.24%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.87%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.55%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	94.21%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.08%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.43%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.83%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.64%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.56%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.36%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.46%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.29%	92.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.09%	97.28%
CHEMBL1937	Q92769	Histone deacetylase 2	84.00%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.61%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.54%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.19%	89.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.96%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	80.83%	92.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.54%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.54%	100.00%

Plants that contains it

• Ajuga decumbens

Cross-Links

• PubChem: 162971004
• LOTUS: LTS0245129
• wikiData: Q105364947