Summary

IMPPAT Phytochemical identifier: IMPHY005361

Phytochemical name: Pteroside Z

Synonymous chemical names:
pteroside z

External chemical identifiers:
CID:169737, ChEBI:172631, ZINC:ZINC000006070295

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)C(C3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H30O7/c1-10-7-12-8-21(3,4)19(26)15(12)11(2)13(10)5-6-27-20-18(25)17(24)16(23)14(9-22)28-20/h7,14,16-18,20,22-25H,5-6,8-9H2,1-4H3/t14-,16-,17+,18-,20-/m1/s1

InChIKey:
QFXWNTWJLHHEKX-UVNCQSPWSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCccC)cccc6C))C=O)CC5)C)C)))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2ccc(CCOC3CCCCO3)cc21

Scaffold Graph/Node level:
OC1CCC2CCC(CCOC3CCCCO3)CC12

Scaffold Graph level:
CC1CCC2CCC(CCCC3CCCCC3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Illudalane sesquiterpenoids

NP-Likeness score: 2.219

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Chemical structure download