NatID | 1684 |
Common Name | NatID_1684 |
Molecular Formula | C28H46O |
Chemical Class | Steroids and steroid derivatives > Ergostane steroids |
Molecular Weight | 398.355 g/mol |
Other names | 2638-57-5 |
Smiles | CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |
Inchi | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 |
Inchi Key | OILXMJHPFNGGTO-OAFVHITRSA-N |
3D Structure |
clogP | 7.41 |
TPSA | 20.23 |
HBD | 1 |
HBA | 1 |
Rotatable Bonds | 4 |
Aromatic Rings | 0 |
Heavy Atoms | 29 |
Aromatic Carbocycles | 0 |
Aromatic Heterocycles | 0 |
Number of NO | 1 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
10403 | Aulacomya atra | No | Low | Romero, M. S., & Seldes, A. M. (1983). Sterol Composition of the Mollusk Aulacomya ater. Journal of Natural Products, 46(4), 588–590. https://doi.org/10.1021/np50028a030 |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
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