General Characteristics
| NatID | 1421 |
| Common Name | NatID_1421 |
| Molecular Formula | C54H84O22 |
| Chemical Class | Prenol lipids > Triterpenoids |
| Molecular Weight | 1084.545 g/mol |
| Other names | 70116-72-2 |
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](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[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 |
| Inchi | InChI=1S/C54H84O22/c1-23(2)11-10-16-53(8)44-27(57)19-52(7)26-12-13-31-50(4,5)32(15-17-51(31,6)25(26)14-18-54(44,52)49(66)76-53)72-48-43(33(59)28(58)22-68-48)75-45-37(63)36(62)40(24(3)69-45)73-47-39(65)42(35(61)30(21-56)71-47)74-46-38(64)41(67-9)34(60)29(20-55)70-46/h14,24,26,28-48,55-56,58-65H,1,10-13,15-22H2,2-9H3/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 | PWCVLJONKQJHOG-JGFCLFGWSA-N |
| 3D Structure |
Calculated Properties
| clogP | -0.21 |
| TPSA | 328.74 |
| HBD | 10 |
| HBA | 22 |
| Rotatable Bonds | 15 |
| Aromatic Rings | 0 |
| Heavy Atoms | 76 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 22 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10054 | 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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