Molecule ID: 70698009

IUPAC Name: [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]oxychromen-7-yl]oxy-2-methyloxan-3-yl] acetate

Description: The molecule is a quercetin O-glucoside that is the decaacetate ester derivative of petiolaroside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester and a quercetin O-glucoside. It derives from an alpha-L-rhamnopyranose and a petiolaroside.

SMILES: CC(=O)C[C@H]1O[C@@H](Oc2c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)cc(OC(C)=O)c3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

SELFIES: [C][C][=Branch1][C][=O][C][C@H1][O][C@@H1][Branch2][#Branch1][O][O][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring1][=C][O][C][=C][C][Branch2][Ring2][Ring1][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring1][#C][O][C][Branch1][C][C][=O][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Ring2][Ring1][=C][C][Ring2][Ring2][S][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][S][O][C][Branch1][C][C][=O]

InChI: InChI=1S/C47H50O25/c1-18(48)14-35-40(64-24(7)53)43(66-26(9)55)45(68-28(11)57)47(71-35)72-41-37(58)36-33(62-22(5)51)16-30(17-34(36)70-39(41)29-12-13-31(60-20(3)49)32(15-29)61-21(4)50)69-46-44(67-27(10)56)42(65-25(8)54)38(19(2)59-46)63-23(6)52/h12-13,15-17,19,35,38,40,42-47H,14H2,1-11H3/t19-,35+,38-,40+,42+,43-,44+,45+,46-,47-/m0/s1

Molecular Properties:
- Polar Surface Area: 317.0 Ų
- LogP: 2.1