General Characteristics
| NatID | 1604 |
| Common Name | NatID_1604 |
| Molecular Formula | C30H41ClO7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 548.254 g/mol |
| Other names | 940273-72-3 |
Representations
| Smiles | CCO[C@@]12C[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@H]3CC[C@@](O)([C@H](C)[C@@H]([C@@H]4OC(=O)C(C)=C4C)O1)[C@]32C |
| Inchi | InChI=1S/C30H41ClO7/c1-7-36-30-14-20-18(13-22(33)28(31)11-8-9-21(32)26(20,28)5)19-10-12-29(35,27(19,30)6)17(4)24(38-30)23-15(2)16(3)25(34)37-23/h8-9,17-20,22-24,33,35H,7,10-14H2,1-6H3/t17-,18+,19+,20+,22-,23-,24+,26+,27+,28+,29-,30+/m1/s1 |
| Inchi Key | YAYLDRBWBKLJPA-PBSFXQMWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.08 |
| TPSA | 102.29 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 38 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10294 | Jaborosa caulescens var. bipinnatifida | No | Low | Nicotra, V. E., Gil, R. R., Oberti, J. C., & Burton, G. (2007). Withanolides with Phytotoxic Activity from Jaborosa caulescens var. caulescens and J. caulescens var. bipinnatifida. Journal of Natural Products, 70(5), 808–812. https://doi.org/10.1021/np070030g |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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