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

Details

• Internal ID: 2fd99f34-8495-485c-b8c8-228b95a2a0bd
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: [(1R,2S,4R,5S,6R,8R,10R,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-2-acetyloxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C23C(CC(O1)CC24CO4)C(C(CC3OC(=O)C)C)(C)C5CC6C=COC6O5
• SMILES (Isomeric): CCC(C)C(=O)O[C@@H]1[C@@]23[C@H](C[C@@H](O1)C[C@]24CO4)[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)[C@@H]5C[C@H]6C=CO[C@H]6O5
• InChI: InChI=1S/C27H38O8/c1-6-14(2)22(29)35-24-27-19(11-18(33-24)12-26(27)13-31-26)25(5,15(3)9-21(27)32-16(4)28)20-10-17-7-8-30-23(17)34-20/h7-8,14-15,17-21,23-24H,6,9-13H2,1-5H3/t14?,15-,17-,18-,19-,20+,21+,23+,24-,25+,26+,27+/m1/s1
• InChI Key: BZJWWLQUDLNCGD-FIDUUCBCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₈
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.25666817 g/mol
• Topological Polar Surface Area (TPSA): 92.80 Ų
• XlogP: 3.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.15%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.33%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.44%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.29%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.28%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.42%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.79%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.07%	97.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.63%	96.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.54%	96.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.29%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.19%	82.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.98%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.84%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.89%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.55%	89.05%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.95%	94.33%
CHEMBL2996	Q05655	Protein kinase C delta	82.65%	97.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.17%	91.07%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.15%	97.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.69%	100.00%

Plants that contains it

• Scutellaria albida
• Scutellaria caucasica
• Scutellaria columnae

Cross-Links

• PubChem: 101993106
• LOTUS: LTS0000671
• wikiData: Q104950502