Summary

IMPPAT Phytochemical identifier: IMPHY000600

Phytochemical name: Yadanzioside I

Synonymous chemical names:
yadanzioside i

External chemical identifiers:
CID:10484290, ChEMBL:CHEMBL506706, ZINC:ZINC000169292103

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

InChI:
InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)44-14)42-10(2)31)23(37)18(36)21(28)27(11,3)6-12(32)19(9)45-25-17(35)16(34)15(33)13(7-30)43-25/h11,13-18,20-23,25,30,33-37H,5-8H2,1-4H3/t11-,13+,14+,15+,16-,17+,18+,20+,21+,22+,23-,25-,27-,28+,29+/m0/s1

InChIKey:
QVXFIBXCQCYPLP-WQZWDNGFSA-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)))))))CO5))))C=O)OC))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)C(O[C@@H](C)OC)=C(C)C, CC(=O)OC, 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: 3.397

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Chemical structure download