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

Details

• Internal ID: 16ba995a-d327-4e8e-b464-8948d36492b6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(2S)-4-[[(2R,4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-2-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl] (3S)-3-acetyloxybutanoate
• SMILES (Canonical): CC1CC(C2(C(C1(C)C3CC4CCOC4O3)CC(CC25CO5)O)COC(=O)CC(C)OC(=O)CC(C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@@H]4CCO[C@H]4O3)C[C@H](C[C@]25CO5)O)COC(=O)C[C@H](C)OC(=O)C[C@H](C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H48O12/c1-17-9-26(43-21(5)34)32(16-39-27(36)10-19(3)42-28(37)11-18(2)41-20(4)33)24(13-23(35)14-31(32)15-40-31)30(17,6)25-12-22-7-8-38-29(22)44-25/h17-19,22-26,29,35H,7-16H2,1-6H3/t17-,18+,19+,22+,23-,24-,25+,26+,29+,30+,31+,32+/m1/s1
• InChI Key: LVCRNDTYLGTGKQ-YEGTULECSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₁₂
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.31457696 g/mol
• Topological Polar Surface Area (TPSA): 156.00 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	98.91%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.92%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.97%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.77%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.51%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.25%	96.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.91%	89.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.48%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.42%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	90.32%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.90%	98.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.45%	97.28%
CHEMBL2996	Q05655	Protein kinase C delta	87.02%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.96%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.84%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	85.61%	95.93%
CHEMBL284	P27487	Dipeptidyl peptidase IV	85.19%	95.69%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.41%	95.71%
CHEMBL4073	P09237	Matrix metalloproteinase 7	84.29%	97.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.06%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.68%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.47%	97.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.91%	98.75%
CHEMBL299	P17252	Protein kinase C alpha	82.85%	98.03%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.81%	95.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.67%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.61%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.38%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.19%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.50%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.36%	94.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.90%	85.14%
CHEMBL5255	O00206	Toll-like receptor 4	80.19%	92.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.12%	89.50%

Plants that contains it

• Scutellaria pontica

Cross-Links

• PubChem: 101704367
• LOTUS: LTS0062109
• wikiData: Q105157781