NatID | 1301 |
Nombre Común | NatID_1301 |
Fórmula Molecular | C26H34O12 |
Tipo Químico | Prenol lipids > Terpene lactones |
Peso Molecular | 538.205 g/mol |
Otros nombres |
Smiles | C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@]23OC(=O)C(COC(C)=O)=C13 |
Inchi | InChI=1S/C26H34O12/c1-8-13(2)20(30)36-18-11-24(7,37-16(5)29)25(33)10-9-23(6,32)22(35-15(4)28)26(25)19(18)17(21(31)38-26)12-34-14(3)27/h8,18,22,32-33H,9-12H2,1-7H3/b13-8+/t18-,22-,23+,24+,25-,26-/m0/s1 |
Inchi Key | CEGRJXJXSJZKSY-PZTUUNTJSA-N |
Estructura 3D |
clogP | 0.95 |
TPSA | 171.96 |
HBD | 2 |
HBA | 12 |
Enlaces Rotables | 6 |
Anillos aromáticos | 0 |
Átomos pesados | 38 |
Carbociclos Aromáticos | 0 |
Heterociclos Aromáticos | 0 |
Número de NO | 12 |
EID | Fuente | Semisintético? | Confidence level | Referencias |
---|---|---|---|---|
9608 | Vernonanthura nudiflora | No | Unknown | Bardón, A., Kamiya, N. I., De Ponce De Léon, C. A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1992). Glaucolides and related sesquiterpene lactones from Vernonia nudiflora and Chrysolaena propinqua. Phytochemistry, 31(2), 609–613. https://doi.org/10.1016/0031-9422(92)90045-r |
Bioassay ID | NPASS ID | Target | Activity type | Activity |
---|---|---|---|---|
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