NatID | 1634 |
Common Name | NatID_1634 |
Molecular Formula | C30H38O7 |
Chemical Class | Steroids and steroid derivatives > Steroid lactones |
Molecular Weight | 510.262 g/mol |
Other names | 190717-58-9 |
Smiles | CC(=O)O[C@H]1C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)/C1=C(\C)[C@H]1CC(C)=C(C)C(=O)O1 |
Inchi | InChI=1S/C30H38O7/c1-14-12-20(36-27(33)15(14)2)16(3)24-21(35-17(4)31)13-19-23-18(9-11-28(19,24)5)29(6)22(32)8-7-10-30(29,34)26-25(23)37-26/h7-8,18-21,23,25-26,34H,9-13H2,1-6H3/b24-16+/t18-,19-,20+,21-,23+,25-,26-,28-,29-,30-/m0/s1 |
Inchi Key | LNGNKHSYFSLHKD-CZVCFZMLSA-N |
3D Structure |
clogP | 3.99 |
TPSA | 102.43 |
HBD | 1 |
HBA | 7 |
Rotatable Bonds | 2 |
Aromatic Rings | 0 |
Heavy Atoms | 37 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 7 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
10332 | 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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