Summary

IMPPAT Phytochemical identifier: IMPHY010495

Phytochemical name: Yadanzioside B

Synonymous chemical names:
yadanzioside b

External chemical identifiers:
CID:72952

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@]([C@@H](C2=O)O)(C)[C@H]2[C@@H](O)[C@H](O)C4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)CC(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C32H44O17/c1-10(2)6-15(34)48-22-24-31-9-45-32(24,29(43)44-5)26(41)20(39)23(31)30(4)12(7-14(31)47-27(22)42)11(3)21(19(38)25(30)40)49-28-18(37)17(36)16(35)13(8-33)46-28/h10,12-14,16-18,20,22-26,28,33,35-37,39-41H,6-9H2,1-5H3/t12-,13+,14+,16+,17-,18+,20+,22+,23+,24+,25+,26-,28-,30-,31+,32?/m0/s1

InChIKey:
ZIFQTRDEOHDYPY-XXVZPOSHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=CC)[C@H][C@@][C@@H]C6=O))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)CCC)C)))))))))CO5))))C=O)OC))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)OC, CC(C)=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=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: 3.105

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Chemical structure download