[(2S)-4-[(2S)-4-[[(2R,4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aS)-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]oxy-4-oxobutan-2-yl] (3S)-3-hydroxybutanoate

Details

• Internal ID: 8b15fef1-ab20-42a8-8446-57e83d34e504
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(2S)-4-[(2S)-4-[[(2R,4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aS)-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]oxy-4-oxobutan-2-yl] (3S)-3-hydroxybutanoate
• SMILES (Canonical): CC1CC(C2(C(C1(C)C3CC4CC(OC4O3)O)CC(CC25CO5)O)COC(=O)CC(C)OC(=O)CC(C)OC(=O)CC(C)O)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CC(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[C@H](C)O)OC(=O)C
• InChI: InChI=1S/C34H52O14/c1-17-7-26(46-21(5)36)34(16-42-27(38)9-19(3)45-29(40)10-20(4)44-28(39)8-18(2)35)24(13-23(37)14-33(34)15-43-33)32(17,6)25-11-22-12-30(41)48-31(22)47-25/h17-20,22-26,30-31,35,37,41H,7-16H2,1-6H3/t17-,18+,19+,20+,22+,23-,24-,25+,26+,30?,31+,32+,33+,34+/m1/s1
• InChI Key: GWVBTYVATUKCQB-SGSXOYFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₂O₁₄
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.33570633 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 1.50

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	99.30%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	96.89%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.05%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.57%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	94.28%	89.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.00%	85.14%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	91.81%	82.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.48%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	90.44%	98.03%
CHEMBL2581	P07339	Cathepsin D	90.19%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	90.19%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	89.35%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.33%	97.09%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.79%	89.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.68%	82.69%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.07%	85.31%
CHEMBL4073	P09237	Matrix metalloproteinase 7	86.68%	97.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.32%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.75%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.72%	97.25%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.59%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.41%	86.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.74%	98.75%
CHEMBL221	P23219	Cyclooxygenase-1	82.96%	90.17%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.65%	99.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	82.42%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.32%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.14%	97.28%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.99%	96.47%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.46%	91.07%

Plants that contains it

• Scutellaria pontica

Cross-Links

• PubChem: 101703875
• LOTUS: LTS0252940
• wikiData: Q105022794