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

Details

• Internal ID: 3b350dc2-fe09-441a-ab37-ccd7015282e3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,8-diacetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate
• SMILES (Canonical): CC1CC(C2(C(C1(C)C3CC4CCOC4O3)CC(C(C25CO5)OC(=O)C(C)C)OC(=O)C)COC(=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@@H]([C@]25CO5)OC(=O)C(C)C)OC(=O)C)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C30H44O11/c1-15(2)26(34)41-25-21(38-18(5)32)12-22-28(7,23-11-20-8-9-35-27(20)40-23)16(3)10-24(39-19(6)33)29(22,13-36-17(4)31)30(25)14-37-30/h15-16,20-25,27H,8-14H2,1-7H3/t16-,20-,21+,22-,23+,24+,25+,27+,28+,29+,30-/m1/s1
• InChI Key: PKHGSQKWMRLAEX-OWEAAGRRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₁₁
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.28836222 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 3.10

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	98.12%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.57%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.64%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.61%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	93.12%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.07%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	92.70%	91.19%
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.64%	85.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.58%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.51%	91.07%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.21%	89.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.10%	92.62%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	86.95%	91.65%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.16%	82.69%
CHEMBL299	P17252	Protein kinase C alpha	85.64%	98.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.57%	94.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.25%	95.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.52%	97.28%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.04%	97.14%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	83.71%	99.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.22%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.88%	96.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.39%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.80%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	81.16%	97.79%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.96%	82.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.78%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.23%	89.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.17%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163078203
• LOTUS: LTS0083816
• wikiData: Q105210418