[(2S)-4-[[(2R,4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,5S,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-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: 1e5a3d09-fdb6-42b2-bc11-e5844aa079c6
• 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-[(2S,3aS,5S,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-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)C3CC4CC(OC4O3)O)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]4C[C@H](O[C@H]4O3)O)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/C32H48O13/c1-16-7-25(43-20(5)34)32(15-39-26(36)8-18(3)42-27(37)9-17(2)41-19(4)33)23(12-22(35)13-31(32)14-40-31)30(16,6)24-10-21-11-28(38)45-29(21)44-24/h16-18,21-25,28-29,35,38H,7-15H2,1-6H3/t16-,17+,18+,21+,22-,23-,24+,25+,28+,29-,30+,31+,32+/m1/s1
• InChI Key: SBFVLEKYZPNMID-DYFIVUHESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₁₃
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.30949158 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 1.80

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	99.04%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.71%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.96%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.52%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.10%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.88%	89.05%
CHEMBL2996	Q05655	Protein kinase C delta	92.11%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	90.58%	98.03%
CHEMBL340	P08684	Cytochrome P450 3A4	90.18%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.77%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.54%	82.69%
CHEMBL2581	P07339	Cathepsin D	89.01%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.12%	97.25%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.11%	97.28%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.76%	95.71%
CHEMBL221	P23219	Cyclooxygenase-1	85.51%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.41%	89.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.00%	82.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.29%	89.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.06%	85.31%
CHEMBL4073	P09237	Matrix metalloproteinase 7	83.90%	97.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.53%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.31%	91.24%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.31%	96.77%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.46%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.76%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.50%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.54%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.24%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.11%	96.47%

Plants that contains it

• Scutellaria pontica

Cross-Links

• PubChem: 101350401
• LOTUS: LTS0216745
• wikiData: Q105249398