carbamidocyclophane B
| Internal ID | c4d9053f-7000-446c-8c09-0413003844f4 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | [(2R,3S,13R,14S)-13-carbamoyloxy-8-(4-chlorobutyl)-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate |
| SMILES (Canonical) | CC1CCCCC(C2=C(C=C(C=C2O)C(C(CCCCC(C3=C(C=C(C1OC(=O)N)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCCCl |
| SMILES (Isomeric) | C[C@H]1CCCCC(C2=C(C=C(C=C2O)[C@@H]([C@H](CCCCC(C3=C(C=C([C@@H]1OC(=O)N)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCCCl |
| InChI | InChI=1S/C38H55Cl3N2O8/c1-22-10-3-5-12-24(14-7-8-17-39)33-28(44)18-26(19-29(33)45)35(50-37(42)48)23(2)11-4-6-13-25(15-9-16-32(40)41)34-30(46)20-27(21-31(34)47)36(22)51-38(43)49/h18-25,32,35-36,44-47H,3-17H2,1-2H3,(H2,42,48)(H2,43,49)/t22-,23-,24?,25?,35+,36+/m0/s1 |
| InChI Key | PXEFELGJKKNAPC-BSSQUUOISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H55Cl3N2O8 |
| Molecular Weight | 774.20 g/mol |
| Exact Mass | 772.302400 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 10.40 |
| CHEMBL375242 |
| DTXSID901047628 |
| 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 | 99.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.98% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.27% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.42% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.47% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.20% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.51% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.43% | 96.21% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.11% | 89.62% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 87.05% | 97.53% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.94% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.88% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.51% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.19% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.93% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.46% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.46% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.35% | 93.18% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.34% | 94.73% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.26% | 97.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.22% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.10% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.87% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.33% | 89.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.43% | 94.00% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.24% | 94.05% |
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.
| There are no matching plants. |
| PubChem | 16215903 |
| LOTUS | LTS0227386 |
| wikiData | Q77278923 |