Celangulin IV
| Internal ID | 74c75d7d-91be-48d8-a1f0-9681cc0d2e49 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,4S,5R,6S,7S,8R,9R,12R)-4,5,8,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| SMILES (Canonical) | CC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C34H44O14/c1-17(2)29(39)42-16-33-26(45-20(5)37)23(43-18(3)35)15-32(9,41)34(33)27(46-21(6)38)24(31(7,8)48-34)25(44-19(4)36)28(33)47-30(40)22-13-11-10-12-14-22/h10-14,17,23-28,41H,15-16H2,1-9H3/t23-,24+,25+,26-,27+,28+,32-,33-,34-/m0/s1 |
| InChI Key | ARLOYSQKSCYUOB-BGFKHHOWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H44O14 |
| Molecular Weight | 676.70 g/mol |
| Exact Mass | 676.27310607 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | 2.60 |
| 144409-63-2 |
| Propanoic acid, 2-methyl-, ((3R,4R,5S,5aS,6R,7S,9S,9aS,10R)-4,6,7,10-tetrakis(acetyloxy)-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-5aH-3,9a-methano-1-benzoxepin-5a-yl)methyl ester |
| Propanoic acid, 2-methyl-, 94,6,7,10-tetrakis(acetyloxy)-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-5aH-3,9a-methano-1-benzoxepin-5a-yl)methyl ester, (3R-(3alpha,4alpha,5alpha,5aalpha,6 alpha,7alpha,9beta,9aalpha,10R*))- |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.22% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.26% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.80% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.80% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.84% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.69% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.41% | 94.08% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.21% | 83.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.10% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.74% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.23% | 94.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.67% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.32% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.00% | 95.50% |
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.
| Celastrus angulata |
| PubChem | 44149142 |
| LOTUS | LTS0129132 |
| wikiData | Q104917405 |