Summary

IMPPAT Phytochemical identifier: IMPHY010500

Phytochemical name: Yadanzioside L

Synonymous chemical names:
yadanzioside l

External chemical identifiers:
CID:10032831, ChEMBL:CHEMBL2367702, ZINC:ZINC000169297324

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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(O)(C)C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(37)50-24-26-33-11-47-34(26,30(44)46-6)27(42)22(41)25(33)32(5)9-15(36)23(13(2)14(32)8-17(33)49-28(24)43)51-29-21(40)20(39)19(38)16(10-35)48-29/h7,14,16-17,19-22,24-27,29,35,38-42,45H,8-11H2,1-6H3/b12-7+/t14-,16+,17+,19+,20-,21+,22+,24+,25+,26+,27-,29-,32-,33+,34+/m0/s1

InChIKey:
VQXORSYVERYBCU-VHHACQDSSA-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/CO)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: 3.269

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Chemical structure download