Summary

IMPPAT Phytochemical identifier: IMPHY010501

Phytochemical name: Yadanzioside-M

Synonymous chemical names:
yadanzioside m

External chemical identifiers:
CID:21115200, ChEMBL:CHEMBL2368274, ZINC:ZINC000085645716

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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)c2ccccc2)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H40O16/c1-13-15-9-18-33-12-46-34(31(44)45-3,26(33)24(29(43)49-18)50-28(42)14-7-5-4-6-8-14)27(41)23(40)25(33)32(15,2)10-16(19(13)36)47-30-22(39)21(38)20(37)17(11-35)48-30/h4-8,10,13,15,17-18,20-27,30,35,37-41H,9,11-12H2,1-3H3/t13-,15-,17+,18+,20+,21-,22+,23+,24+,25+,26+,27-,30+,32-,33+,34-/m0/s1

InChIKey:
QHFGKHHBXLUOJV-ROCAPRSOSA-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)cccccc6))))))))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC3OC(=O)C(OC(=O)c4ccccc4)C4C5CCC(C2C=C1OC1CCCCO1)C34CO5

Scaffold Graph/Node level:
OC1CC2CC3OC(O)C(OC(O)C4CCCCC4)C4C5CCC(C2CC1OC1CCCCO1)C34CO5

Scaffold Graph level:
CC(CC1C(C)CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C41)C1CCCCC1

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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: 2.888

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Chemical structure download