Acaulin B
| Internal ID | 416987cb-0442-4e4d-b20b-afd298e4a864 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | (2R,7S)-7-[(E,4R,5S)-4,5-dihydroxyhex-2-enoyl]oxy-4-oxo-2-[(1S,2S,5S,6R,7E,11S,15S,16S,19S,22E,24R,25S)-6,16,24-trihydroxy-5,11,19,25-tetramethyl-3,9,14,21,27,28-hexaoxo-4,10,20,26-tetraoxatricyclo[14.11.1.02,15]octacosa-7,22-dien-1-yl]octanoic acid |
| SMILES (Canonical) | CC1CCC(=O)C2C(C(=O)OC(C(C=CC(=O)O1)O)C)C3(C(=O)C2(CCC(OC(=O)C=CC(C(OC3=O)C)O)C)O)C(CC(=O)CCC(C)OC(=O)C=CC(C(C)O)O)C(=O)O |
| SMILES (Isomeric) | C[C@H]1CCC(=O)[C@H]2[C@H](C(=O)O[C@H]([C@@H](/C=C/C(=O)O1)O)C)[C@]3(C(=O)[C@@]2(CC[C@@H](OC(=O)/C=C/[C@H]([C@@H](OC3=O)C)O)C)O)[C@@H](CC(=O)CC[C@H](C)OC(=O)/C=C/[C@H]([C@H](C)O)O)C(=O)O |
| InChI | InChI=1S/C42H56O20/c1-20(58-32(49)14-11-28(45)23(4)43)7-9-26(44)19-27(37(52)53)42-36-35(31(48)10-8-21(2)59-33(50)15-12-29(46)24(5)61-38(36)54)41(57,39(42)55)18-17-22(3)60-34(51)16-13-30(47)25(6)62-40(42)56/h11-16,20-25,27-30,35-36,43,45-47,57H,7-10,17-19H2,1-6H3,(H,52,53)/b14-11+,15-12+,16-13+/t20-,21-,22-,23-,24-,25-,27-,28+,29+,30+,35-,36+,41-,42-/m0/s1 |
| InChI Key | LTVAKGJIXKXNFK-GLBGUGPRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H56O20 |
| Molecular Weight | 880.90 g/mol |
| Exact Mass | 880.33649417 g/mol |
| Topological Polar Surface Area (TPSA) | 321.00 Ų |
| XlogP | -0.90 |
| 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 | 97.27% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.19% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.21% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.38% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.33% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.67% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.05% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.16% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.22% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.21% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.08% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.94% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.79% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.02% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.38% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.07% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.92% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.00% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.74% | 85.14% |
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.
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| There are no matching plants. |
| PubChem | 139591145 |
| LOTUS | LTS0133556 |
| wikiData | Q105157190 |