[(2S)-4-[[(4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aR)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-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: adfba149-1b70-42e2-a283-87b0fcb2f477
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(2S)-4-[[(4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aR)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-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)C3CC4C=COC4O3)CCCC25CO5)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=CO[C@@H]4O3)CCC[C@]25CO5)COC(=O)C[C@H](C)OC(=O)C[C@H](C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H46O11/c1-18-12-26(42-22(5)34)32(17-38-27(35)13-20(3)41-28(36)14-19(2)40-21(4)33)24(8-7-10-31(32)16-39-31)30(18,6)25-15-23-9-11-37-29(23)43-25/h9,11,18-20,23-26,29H,7-8,10,12-17H2,1-6H3/t18-,19+,20+,23-,24-,25+,26+,29-,30+,31+,32+/m1/s1
• InChI Key: LSEZGUSNRPXEKV-BAXKCISESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₆O₁₁
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.30401228 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 3.70

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	98.63%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.42%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.93%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.39%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.38%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.64%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.43%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.46%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.21%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.08%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	87.32%	91.19%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.49%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	86.11%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.88%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.60%	96.95%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.13%	95.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.98%	89.50%
CHEMBL5028	O14672	ADAM10	83.85%	97.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.49%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.28%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.28%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.26%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.44%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.09%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.05%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.80%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.66%	94.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.47%	83.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.33%	96.77%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.25%	92.95%
CHEMBL2996	Q05655	Protein kinase C delta	80.02%	97.79%

Plants that contains it

• Scutellaria pontica

Cross-Links

• PubChem: 163033412
• LOTUS: LTS0260629
• wikiData: Q105156486