Summary

IMPPAT Phytochemical identifier: IMPHY002257

Phytochemical name: Yadanzioside H

Synonymous chemical names:
yadanzioside h

External chemical identifiers:
CID:101659162, ZINC:ZINC000085645704

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(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)CC(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C32H46O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h7,11,13-16,18-26,28,33,35-40H,6,8-10H2,1-5H3/t13-,14-,15+,16+,18+,19-,20+,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1

InChIKey:
DYJYHQPMHVMJIS-DXMXMRDXSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C=CC)[C@H][C@@][C@@H]6O))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)=CC, CO, COC, COC(C)=O, CO[C@@H](C)OC

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CC2C3CCC4C5CC(OC6CCCCO6)CCC5CC(O1)C24CO3

Scaffold Graph level:
CC1CC2CC3CCC(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: 3.321

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Chemical structure download