[(1R,4R,4aR,5S,7R,8S,8aR)-8-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: d831d6d1-d67a-4895-a7a6-46e4f5f53df8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1R,4R,4aR,5S,7R,8S,8aR)-8-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)C4CC5CCOC5O4)COC(=O)C
• SMILES (Isomeric): C/C=C(\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@@H]4C[C@H]5CCO[C@H]5O4)COC(=O)C
• InChI: InChI=1S/C29H42O9/c1-7-16(2)25(32)37-21-8-10-28(14-35-28)29(15-34-18(4)30)23(36-19(5)31)12-17(3)27(6,24(21)29)22-13-20-9-11-33-26(20)38-22/h7,17,20-24,26H,8-15H2,1-6H3/b16-7+/t17-,20-,21-,22+,23+,24-,26+,27-,28+,29-/m1/s1
• InChI Key: ZSPQDLAOARZDJB-VFBIAASZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₉
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.28288291 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 3.60

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	98.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.31%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.77%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.82%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.59%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.27%	91.19%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	88.37%	91.65%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.53%	89.05%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.20%	91.07%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.11%	97.28%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.80%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.50%	92.94%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.19%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.00%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.59%	96.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.34%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.58%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.32%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.20%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.91%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.84%	98.99%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.64%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.28%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.73%	95.50%
CHEMBL5028	O14672	ADAM10	80.51%	97.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.29%	98.75%

Plants that contains it

• Ajuga genevensis

Cross-Links

• PubChem: 101619546
• LOTUS: LTS0133078
• wikiData: Q105382631