General Characteristics
| NatID | 1489 |
| Common Name | NatID_1489 |
| Molecular Formula | C62H102NaO33S |
| Chemical Class | Steroids and steroid derivatives > Vitamin D and derivatives |
| Molecular Weight | 1429.592 g/mol |
| Other names | 88434-20-2 |
Representations
| Smiles | CC(C)CC(=O)CC(C)(O)C1CCC2C3CC(OC4OC(C)C(O)C(OC5OCC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC21C.[Na] |
| Inchi | InChI=1S/C62H102O33S.Na/c1-22(2)15-26(65)18-62(8,79)36-10-9-29-28-17-32(31-16-27(95-96(80,81)82)11-13-60(31,6)30(28)12-14-61(29,36)7)87-56-48(77)51(39(68)24(4)85-56)92-58-52(93-54-46(75)43(72)37(66)23(3)84-54)42(71)35(21-83-58)90-59-53(45(74)41(70)34(20-64)89-59)94-57-49(78)50(38(67)25(5)86-57)91-55-47(76)44(73)40(69)33(19-63)88-55;/h12,22-25,27-29,31-59,63-64,66-79H,9-11,13-21H2,1-8H3,(H,80,81,82); |
| Inchi Key | ALRQHCPHTJHBHW-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | -5.23 |
| TPSA | 515.11 |
| HBD | 17 |
| HBA | 32 |
| Rotatable Bonds | 21 |
| Aromatic Rings | 0 |
| Heavy Atoms | 97 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 33 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10129 | Anasterias antarctica | No | Low | Chludil, H. D., Seldes, A. M., & Maier, M. S. (2002). Antifungal Steroidal Glycosides from the Patagonian Starfish Anasterias minuta: Structure−Activity Correlations. Journal of Natural Products, 65(2), 153–157. https://doi.org/10.1021/np010332x |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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