[(1R,2R,3R,4aR,5R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2,3-diacetyloxy-2-methylbutanoate
Internal ID | f20ad3f0-ffa1-400c-89a5-ce2cc2362bfe |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
IUPAC Name | [(1R,2R,3R,4aR,5R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2,3-diacetyloxy-2-methylbutanoate |
SMILES (Canonical) | CC1=CC(C2(C(C1(C)C3CC4C=COC4O3)CC(C(C25CO5)OC(=O)C(C)(C(C)OC(=O)C)OC(=O)C)O)COC(=O)C)OC(=O)C |
SMILES (Isomeric) | CC1=C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)C[C@H]([C@H]([C@]25CO5)OC(=O)C(C)(C(C)OC(=O)C)OC(=O)C)O)COC(=O)C)OC(=O)C |
InChI | InChI=1S/C33H44O14/c1-16-11-26(44-20(5)36)32(14-41-18(3)34)24(30(16,7)25-12-22-9-10-40-28(22)45-25)13-23(38)27(33(32)15-42-33)46-29(39)31(8,47-21(6)37)17(2)43-19(4)35/h9-11,17,22-28,38H,12-15H2,1-8H3/t17?,22-,23-,24-,25+,26+,27-,28+,30+,31?,32+,33-/m1/s1 |
InChI Key | KKJMIDSUDJXHOU-GJCPBUPNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H44O14 |
Molecular Weight | 664.70 g/mol |
Exact Mass | 664.27310607 g/mol |
Topological Polar Surface Area (TPSA) | 183.00 Ų |
XlogP | 1.40 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.33% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.95% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.84% | 85.14% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.54% | 98.75% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.38% | 97.21% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 91.80% | 97.79% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.89% | 96.47% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.35% | 97.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.34% | 91.19% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.41% | 95.56% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.01% | 97.47% |
CHEMBL5028 | O14672 | ADAM10 | 86.84% | 97.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.07% | 97.14% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.96% | 91.07% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.21% | 93.56% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.38% | 94.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.01% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.51% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.46% | 94.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.21% | 86.33% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.60% | 82.69% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.34% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Clerodendrum trichotomum |
PubChem | 100952230 |
LOTUS | LTS0228182 |
wikiData | Q105142215 |