NatID | 1138 |
Common Name | NatID_1138 |
Molecular Formula | C30H46O8 |
Chemical Class | Steroids and steroid derivatives > Steroid lactones |
Molecular Weight | 534.319 g/mol |
Other names |
Smiles | CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1O |
Inchi | InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18-,19+,20-,21+,22-,24+,25-,26+,27+,28+,29-,30+/m1/s1 |
Inchi Key | VPUNMTHWNSJUOG-HYDVPRFCSA-N |
3D Structure |
clogP | 3.11 |
TPSA | 114.68 |
HBD | 3 |
HBA | 8 |
Rotatable Bonds | 4 |
Aromatic Rings | 0 |
Heavy Atoms | 38 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 8 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9327 | Mandevilla pentlandiana | No | Very High | Cabrera, G. M., Deluca, M. E., Seldes, A. M., Gros, E. G., Oberti, J. C., Crockett, J., & Gross, M. L. (1993). Cardenolide glycosides from the roots of mandevilla pentlandiana. Phytochemistry, 32(5), 1253–1259. https://doi.org/10.1016/s0031-9422(00)95101-x |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
---|---|---|---|---|
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