Summary

IMPPAT Phytochemical identifier: IMPHY001110

Phytochemical name: Yadanzioside O

Synonymous chemical names:
yadanzioside o, yadanziosides o

External chemical identifiers:
CID:10417797, ZINC:ZINC000255219872

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(OC(=O)C)(C)C)CC)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C37H50O18/c1-8-16(34(4,5)55-15(3)39)9-21(40)54-27-29-36-13-50-37(29,33(48)49-7)30(46)26(45)28(36)35(6)11-18(22(41)14(2)17(35)10-20(36)53-31(27)47)51-32-25(44)24(43)23(42)19(12-38)52-32/h9,11,14,17,19-20,23-30,32,38,42-46H,8,10,12-13H2,1-7H3/b16-9+/t14-,17-,19+,20+,23+,24-,25+,26+,27+,28+,29+,30-,32+,35-,36+,37-/m0/s1

InChIKey:
INEPMPYUXFBNMS-HRXLEDENSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=C[C@@]C)[C@H][C@@H]C6=O))C))C[C@@H][C@][C@@H]6[C@@H]O)[C@H]O)[C@][C@@H]6[C@H]C=O)O%10))OC=O)/C=C/COC=O)C)))C)C))CC))))))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C/C(C)=C/C(=O)OC, CC=C(O[C@@H](C)OC)C(C)=O, CO, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC4C5C=C(OC6CCCCO6)C(=O)CC5CC(O1)C24CO3

Scaffold Graph/Node level:
OC1CC2C3CCC4C5CC(OC6CCCCO6)C(O)CC5CC(O1)C24CO3

Scaffold Graph level:
CC1CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C4C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.062

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Chemical structure download