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

Details

• Internal ID: 63327183-3ae1-44f9-8dc6-7680d174c962
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1R,3S,4R,4aR,5S,7R,8S,8aR)-8-[(3aR,5R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-4a-(acetyloxymethyl)-3-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1CC(C2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)C4CC5CCOC5O4)COC(=O)C)O
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@@H]1C[C@@H]([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)O
• InChI: InChI=1S/C29H44O10/c1-7-15(2)25(33)38-20-12-21(32)29(14-36-29)28(13-35-17(4)30)23(37-18(5)31)10-16(3)27(6,24(20)28)22-11-19-8-9-34-26(19)39-22/h15-16,19-24,26,32H,7-14H2,1-6H3/t15-,16-,19-,20-,21+,22-,23+,24-,26+,27-,28-,29-/m1/s1
• InChI Key: YKWBDFBNTYGFFZ-QNNVBOIOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₁₀
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.29344760 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 2.90

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	98.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.79%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.03%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.23%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.16%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.12%	91.11%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	92.88%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.16%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.39%	96.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.37%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	89.57%	91.19%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.51%	82.50%
CHEMBL2996	Q05655	Protein kinase C delta	87.23%	97.79%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.88%	97.28%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.57%	97.21%
CHEMBL226	P30542	Adenosine A1 receptor	86.05%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.88%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.71%	96.77%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.29%	95.71%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.99%	97.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.72%	94.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.59%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.17%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	83.15%	90.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.96%	89.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.80%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.32%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.96%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.55%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.98%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.87%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.15%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.12%	94.80%
CHEMBL5255	O00206	Toll-like receptor 4	80.12%	92.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.04%	82.69%

Plants that contains it

• Ajuga reptans

Cross-Links

• PubChem: 163189438
• LOTUS: LTS0079278
• wikiData: Q105349917