General Characteristics
| NatID | 1739 |
| Common Name | NatID_1739 |
| Molecular Formula | C28H38O7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 486.262 g/mol |
| Other names | 296268-74-1 |
Representations
| Smiles | CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32CO)C1 |
| Inchi | InChI=1S/C28H38O7/c1-14-11-22(34-24(32)15(14)2)26(4,33)19-6-5-18-16-12-23-28(35-23)21(31)8-7-20(30)25(28,3)17(16)9-10-27(18,19)13-29/h7-8,16-19,21-23,29,31,33H,5-6,9-13H2,1-4H3/t16-,17+,18+,19-,21+,22-,23-,25+,26-,27-,28-/m1/s1 |
| Inchi Key | RWEADYYIUOTOIX-SCDNSAQNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.47 |
| TPSA | 116.59 |
| HBD | 3 |
| HBA | 7 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10462 | 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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