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

Details

• Internal ID: 1e7daa34-682e-4217-96f8-6f8a47735988
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: [(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,5S,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
• SMILES (Canonical): CCOC1CC2CC(OC2O1)C3(C(CC(C4(C3CCCC45CO5)COC(=O)C)OC(=O)C)C)C
• SMILES (Isomeric): CCO[C@@H]1C[C@@H]2C[C@H](O[C@@H]2O1)[C@]3([C@@H](C[C@@H]([C@@]4([C@@H]3CCC[C@]45CO5)COC(=O)C)OC(=O)C)C)C
• InChI: InChI=1S/C26H40O8/c1-6-29-22-12-18-11-20(33-23(18)34-22)24(5)15(2)10-21(32-17(4)28)26(14-30-16(3)27)19(24)8-7-9-25(26)13-31-25/h15,18-23H,6-14H2,1-5H3/t15-,18+,19-,20+,21+,22+,23-,24+,25+,26+/m1/s1
• InChI Key: NNGXCYCJTUSCQE-WQTTYCOWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₈
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.27231823 g/mol
• Topological Polar Surface Area (TPSA): 92.80 Ų
• XlogP: 3.40

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	98.63%	96.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	95.73%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.48%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.11%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.50%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.82%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	90.22%	92.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.18%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.88%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.52%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.47%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.30%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.25%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	88.03%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.01%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.98%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.96%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.61%	96.77%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.44%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.16%	93.04%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.02%	97.28%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.47%	89.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.27%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.41%	89.00%
CHEMBL5028	O14672	ADAM10	80.40%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.37%	99.23%

Plants that contains it

• Ajuga parviflora
• Clerodendrum brachyanthum
• Scutellaria discolor

Cross-Links

• PubChem: 10719524
• LOTUS: LTS0126396
• wikiData: Q105182137