General Characteristics
| NatID | 1420 |
| Common Name | NatID_1420 |
| Molecular Formula | C54H84NaO28S2 |
| Chemical Class | Steroids and steroid derivatives > Steroidal glycosides |
| Molecular Weight | 1267.449 g/mol |
| Other names | 443791-82-0 |
Representations
| Smiles | C=C(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@H]13.[Na] |
| Inchi | InChI=1S/C54H84O28S2.Na/c1-23(2)11-10-16-53(8)44-27(56)19-52(7)26-12-13-31-50(4,5)32(15-17-51(31,6)25(26)14-18-54(44,52)49(64)81-53)77-48-43(35(59)30(21-72-48)82-84(68,69)70)80-45-37(61)36(60)40(24(3)74-45)78-47-39(63)42(34(58)29(76-47)22-73-83(65,66)67)79-46-38(62)41(71-9)33(57)28(20-55)75-46;/h14,24,26,28-48,55,57-63H,1,10-13,15-22H2,2-9H3,(H,65,66,67)(H,68,69,70);/t24-,26-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,51-,52+,53+,54-;/m1./s1 |
| Inchi Key | RBYNEXNKIPONJI-GTYNHJPDSA-N |
| 3D Structure |
Calculated Properties
| clogP | -0.94 |
| TPSA | 415.48 |
| HBD | 10 |
| HBA | 26 |
| Rotatable Bonds | 19 |
| Aromatic Rings | 0 |
| Heavy Atoms | 85 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 28 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10053 | Hemerodromia spectabilis | No | Low | Chludil, H. D., Muniain, C. C., Seldes, A. M., & Maier, M. S. (2002). Cytotoxic and Antifungal Triterpene Glycosides from the Patagonian Sea Cucumber Hemoiedema spectabilis. Journal of Natural Products, 65(6), 860–865. https://doi.org/10.1021/np0106236 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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