Summary

IMPPAT Phytochemical identifier: IMPHY005246

Phytochemical name: Pteroside A

Synonymous chemical names:
pteroside a

External chemical identifiers:
CID:169727, ChEBI:176016, ZINC:ZINC000006070299

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Chemical structure information

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

InChI:
InChI=1S/C21H30O8/c1-10-6-12-7-21(3,9-23)19(27)15(12)11(2)13(10)4-5-28-20-18(26)17(25)16(24)14(8-22)29-20/h6,14,16-18,20,22-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21+/m1/s1

InChIKey:
UTBLUTBCAVVCIO-HPCBLLCTSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCccC)cccc6C))C=O)[C@]C5)C)CO))))))))))))[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: 2.352

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Chemical structure download