[(1R,2S,4R,5S,6R,8R,11R,12S)-5-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate

Details

• Internal ID: a9910867-0826-45ba-a12b-a7bdda58a9e8
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: [(1R,2S,4R,5S,6R,8R,11R,12S)-5-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate
• SMILES (Canonical): CC1CC(C23C(C1(C)C4CC5CC(OC5O4)O)CC(C(C26CO6)O)OC3OC(=O)C(C)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@]23[C@@H]([C@@]1(C)[C@@H]4C[C@H]5CC(O[C@H]5O4)O)C[C@H]([C@@H]([C@]26CO6)O)OC3OC(=O)C(C)C)OC(=O)C
• InChI: InChI=1S/C26H38O10/c1-11(2)21(30)36-23-26-16(9-15(33-23)20(29)25(26)10-31-25)24(5,12(3)6-18(26)32-13(4)27)17-7-14-8-19(28)35-22(14)34-17/h11-12,14-20,22-23,28-29H,6-10H2,1-5H3/t12-,14+,15-,16-,17+,18+,19?,20+,22-,23?,24+,25-,26+/m1/s1
• InChI Key: AREAOTLOVQBBIQ-PYRPPVSDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₁₀
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24649740 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: 1.90

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.10%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.63%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	91.41%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.32%	96.47%
CHEMBL2581	P07339	Cathepsin D	89.05%	98.95%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.98%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.89%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.57%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.75%	96.77%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.90%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.13%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.12%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.12%	91.07%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.07%	82.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.94%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.07%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.78%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.77%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.65%	82.69%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.07%	96.95%

Plants that contains it

• Scutellaria caucasica

Cross-Links

• PubChem: 102007892
• LOTUS: LTS0075167
• wikiData: Q104917257