General Characteristics
| NatID | 1740 |
| Common Name | NatID_1740 |
| Molecular Formula | C28H36O7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 484.246 g/mol |
| Other names | 296279-28-2 |
Representations
| Smiles | CC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(O)[C@]34CC[C@H]5[C@@H](C[C@H]6O[C@]67[C@@H](O)C=CC(=O)[C@]57C)[C@@H]3CC[C@@H]42)C1 |
| Inchi | InChI=1S/C28H36O7/c1-13-11-21(33-23(31)14(13)2)26(4)18-6-5-17-15-12-22-28(34-22)20(30)8-7-19(29)25(28,3)16(15)9-10-27(17,18)24(32)35-26/h7-8,15-18,20-22,24,30,32H,5-6,9-12H2,1-4H3/t15-,16+,17+,18-,20+,21-,22-,24?,25+,26-,27-,28-/m1/s1 |
| Inchi Key | JAQPZFGKYMQWIT-YRFKGKMSSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.83 |
| TPSA | 105.59 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10463 | Eriolarynx lorentzii | No | Low | Misico, R. I., Gil, R. R., Oberti, J. C., Veleiro, A. S., & Burton, G. (2000). Withanolides from Vassobia lorentzii. Journal of Natural Products, 63(10), 1329–1332. https://doi.org/10.1021/np000022z |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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