NatID | 1681 |
Nombre Común | NatID_1681 |
Fórmula Molecular | C29H50O |
Tipo Químico | Steroids and steroid derivatives > Stigmastanes and derivatives |
Peso Molecular | 414.386 g/mol |
Otros nombres | 19044-06-5 |
Smiles | CCC(CC[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)C(C)C |
Inchi | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21?,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
Inchi Key | KZJWDPNRJALLNS-OAIXMFQVSA-N |
Estructura 3D |
clogP | 8.02 |
TPSA | 20.23 |
HBD | 1 |
HBA | 1 |
Enlaces Rotables | 6 |
Anillos aromáticos | 0 |
Átomos pesados | 30 |
Carbociclos Aromáticos | 0 |
Heterociclos Aromáticos | 0 |
Número de NO | 1 |
EID | Fuente | Semisintético? | Confidence level | Referencias |
---|---|---|---|---|
10400 | 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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