General Characteristics
| NatID | 1638 |
| Common Name | NatID_1638 |
| Molecular Formula | C28H38O7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 486.262 g/mol |
| Other names | 190731-20-5 |
Representations
| Smiles | CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)[C@H](O)C[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 |
| Inchi | InChI=1S/C28H38O7/c1-13-11-18(34-24(31)14(13)2)15(3)28(33)20(30)12-17-21-16(8-10-25(17,28)4)26(5)19(29)7-6-9-27(26,32)23-22(21)35-23/h6-7,15-18,20-23,30,32-33H,8-12H2,1-5H3/t15-,16+,17+,18-,20-,21-,22+,23+,25+,26+,27+,28-/m1/s1 |
| Inchi Key | WWZWNFKARVGEKC-RABLHLSGSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.47 |
| TPSA | 116.59 |
| HBD | 3 |
| HBA | 7 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10336 | 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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