Summary

IMPPAT Phytochemical identifier: IMPHY005247

Phytochemical name: Pteroside C

Synonymous chemical names:
pteroside c

External chemical identifiers:
CID:169728, ZINC:ZINC000006070298

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@@H]([C@H]3O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3/t10-,13-,15-,17-,18+,19-,20-/m1/s1

InChIKey:
VKDMMOFAMUXTQZ-AKMQMZFLSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCccC)cccc6C))C=O)[C@@H][C@H]5O))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-Likeness score: 2.405

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Chemical structure download