NatID | 1324 |
Common Name | NatID_1324 |
Molecular Formula | C28H37ClO7 |
Chemical Class | Steroids and steroid derivatives > Steroid lactones |
Molecular Weight | 520.223 g/mol |
Other names | 885052-04-0 |
Smiles | CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]45C)[C@@H]4CC[C@]2(O)[C@]43C)C1 |
Inchi | InChI=1S/C28H37ClO7/c1-14-10-20(36-23(32)15(14)2)19-13-35-28(34)12-18-16(17-7-9-27(19,33)25(17,28)4)11-22(31)26(29)8-5-6-21(30)24(18,26)3/h5-6,16-20,22,31,33-34H,7-13H2,1-4H3/t16-,17-,18-,19+,20+,22+,24-,25-,26-,27+,28-/m0/s1 |
Inchi Key | GLSQHTYIOIWXHF-ULOYMMBOSA-N |
3D Structure |
clogP | 3.03 |
TPSA | 113.29 |
HBD | 3 |
HBA | 7 |
Rotatable Bonds | 1 |
Aromatic Rings | 0 |
Heavy Atoms | 36 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 7 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
9651 | 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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