General Characteristics
| NatID | 1321 |
| Common Name | NatID_1321 |
| Molecular Formula | C28H36O7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 484.246 g/mol |
| Other names | 885052-00-6 |
Representations
| Smiles | CC1=C(C)[C@H]2C(=O)[C@@H](C)[C@]3(O)CC[C@H]4[C@@H]5C[C@@H](O)[C@@]6(O)CC=CC(=O)[C@]6(C)[C@H]5C[C@@]2(OC1=O)[C@@]43C |
| Inchi | InChI=1S/C28H36O7/c1-13-14(2)23(32)35-28-12-18-16(11-20(30)27(34)9-6-7-19(29)24(18,27)4)17-8-10-26(33,25(17,28)5)15(3)22(31)21(13)28/h6-7,15-18,20-21,30,33-34H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21+,24+,25+,26-,27+,28+/m1/s1 |
| Inchi Key | YMNXFTUYIKXAPW-UGAJVUOVSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.27 |
| TPSA | 121.13 |
| HBD | 3 |
| HBA | 7 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9647 | Jaborosa rotacea | No | Very High | Nicotra, V. E., Ramacciotti, N. S., Gil, R. R., Oberti, J. C., Feresin, G. E., Guerrero, C. A., Baggio, R. F., Garland, M. T., & Burton, G. (2006). Phytotoxic Withanolides from Jaborosa rotacea. Journal of Natural Products, 69(5), 783–789. https://doi.org/10.1021/np0600090 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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