Summary

IMPPAT Phytochemical identifier: IMPHY001542

Phytochemical name: Yadanzioside K

Synonymous chemical names:
yadanzioside k

External chemical identifiers:
CID:14060346, ZINC:ZINC000255284577

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(OC(=O)C)(C)C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(40)52-26-28-35-12-49-36(28,32(47)48-7)29(45)24(44)27(35)34(6)10-17(39)25(14(2)16(34)9-19(35)51-30(26)46)53-31-23(43)22(42)21(41)18(11-37)50-31/h8,16,18-19,21-24,26-29,31,37,41-45H,9-12H2,1-7H3/b13-8+/t16-,18+,19+,21+,22-,23+,24+,26+,27+,28+,29-,31-,34-,35+,36-/m0/s1

InChIKey:
YJWLVGXIHBVPPC-WGINFWKESA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=CC)[C@H][C@@]CC6=O)))C)[C@H][C@@H]O)[C@H]O)[C@@][C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)/C=C/COC=O)C)))C)C))C)))))))))CO5))))C=O)OC))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC4C5CC(=O)C(OC6CCCCO6)=CC5CC(O1)C24CO3

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

Scaffold Graph level:
CC1CC2CC3CC(CC4CCCCC4)C(C)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: 3.167

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Chemical structure download