Desulfated holothurin A
| Internal ID | 46b8cdc1-c644-41c8-b7c3-d78ff3821145 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(5,5-dimethyloxolan-2-yl)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5C4=CC(C67C5(CCC6(C(OC7=O)(C)C8CCC(O8)(C)C)O)C)O)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)OC)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5C4=CC(C67C5(CCC6(C(OC7=O)(C)C8CCC(O8)(C)C)O)C)O)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)OC)O)O |
| InChI | InChI=1S/C54H86O24/c1-22-39(74-45-38(65)41(34(61)27(20-56)72-45)75-44-37(64)40(68-9)33(60)26(19-55)71-44)35(62)36(63)43(70-22)76-42-32(59)25(57)21-69-46(42)73-30-13-15-50(6)24-18-29(58)54-47(66)78-52(8,31-12-14-48(2,3)77-31)53(54,67)17-16-51(54,7)23(24)10-11-28(50)49(30,4)5/h18,22-23,25-46,55-65,67H,10-17,19-21H2,1-9H3 |
| InChI Key | SZYNJWAQHXVDTN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H86O24 |
| Molecular Weight | 1119.20 g/mol |
| Exact Mass | 1118.55090361 g/mol |
| Topological Polar Surface Area (TPSA) | 361.00 Ų |
| XlogP | -1.80 |
| Holothurin A, desulfo- |
| 11060-73-4 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.72% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.47% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.15% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.31% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.19% | 96.77% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.40% | 97.36% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.98% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.97% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.04% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.52% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.95% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.83% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.38% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.10% | 95.83% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.50% | 91.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.41% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.93% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.02% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.38% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.99% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.63% | 97.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 100.00% |
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.
| Ziziphus mucronata |
| PubChem | 3038027 |
| LOTUS | LTS0084996 |
| wikiData | Q105361849 |