Summary

IMPPAT Phytochemical identifier: IMPHY010146

Phytochemical name: Yadanzioside D

Synonymous chemical names:
yadanzioside d

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C=C(C)C3[C@@]([C@@H]2O)(C)C2C(O)C(O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C)CO4)C(=O)OC)[C@@H]([C@@H]([C@@H]1O)O)O

InChI:
InChI=1S/C29H40O16/c1-9-5-12(43-25-17(34)16(33)15(32)13(7-30)44-25)22(36)27(3)11(9)6-14-28-8-41-29(26(39)40-4,23(37)18(35)20(27)28)21(28)19(24(38)45-14)42-10(2)31/h5,11-23,25,30,32-37H,6-8H2,1-4H3/t11?,12-,13+,14+,15+,16+,17+,18?,19+,20?,21+,22+,23?,25+,27-,28+,29-/m0/s1

InChIKey:
IPVONKABOQLBGH-LCIYZYCJSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C=CC)C[C@@][C@@H]6O))C)CCO)CO)[C@@][C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)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: 3.528

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Chemical structure download