General Characteristics
| NatID | 1635 |
| Common Name | NatID_1635 |
| Molecular Formula | C31H42O7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 526.293 g/mol |
| Other names | 190717-60-3 |
Representations
| Smiles | CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]23OC(C)(C)O[C@@H]2C[C@H]2[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]23C)C1 |
| Inchi | InChI=1S/C31H42O7/c1-15-13-20(35-26(33)16(15)2)17(3)31-22(37-27(4,5)38-31)14-19-23-18(10-12-28(19,31)6)29(7)21(32)9-8-11-30(29,34)25-24(23)36-25/h8-9,17-20,22-25,34H,10-14H2,1-7H3/t17-,18+,19+,20-,22-,23-,24+,25+,28+,29+,30+,31-/m1/s1 |
| Inchi Key | DZCWREMOGAGJTA-WCHMJYQUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.26 |
| TPSA | 94.59 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 38 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10333 | Exodeconus maritima | No | Low | Gil, R. R., Misico, R. I., Sotes, I. R., Oberti, J. C., Veleiro, A. S., & Burton, G. (1997). 16-Hydroxylated Withanolides from Exodeconus maritimus. Journal of Natural Products, 60(6), 568–572. https://doi.org/10.1021/np970048z |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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