Summary

IMPPAT Phytochemical identifier: IMPHY002424

Phytochemical name: Pteroside K

Synonymous chemical names:
pteroside k

External chemical identifiers:
CID:101593493

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Chemical structure information

SMILES:
ClCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C21H29ClO7/c1-10-6-12-7-21(3,19(27)15(12)11(2)13(10)4-5-22)9-28-20-18(26)17(25)16(24)14(8-23)29-20/h6,14,16-18,20,23-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21+/m1/s1

InChIKey:
JYCHXTVTDKYQOM-HPCBLLCTSA-N

DeepSMILES:
ClCCccC)cccc6C))C=O)[C@]C5)C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2CC1COC1CCCCO1

Scaffold Graph/Node level:
OC1C(COC2CCCCO2)CC2CCCCC21

Scaffold Graph level:
CC1C(CCC2CCCCC2)CC2CCCCC21

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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: 1.988

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Chemical structure download