Summary

IMPPAT Phytochemical identifier: IMPHY000499

Phytochemical name: Punarnavoside

Synonymous chemical names:
punarnavoside

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c(cc2Cc2ccccc2)OC(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C28H30O10/c29-15-23-25(33)26(34)27(35)28(38-23)37-21-14-20(31)22(13-18(21)12-17-4-2-1-3-5-17)36-24(32)11-8-16-6-9-19(30)10-7-16/h1-7,9-10,13-14,23,25-31,33-35H,8,11-12,15H2/t23-,25-,26+,27-,28-/m1/s1

InChIKey:
XFNRKNPALRWYCF-TWHDSSIESA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6Ccccccc6)))))))))OC=O)CCcccccc6))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)Oc1ccc(OC2CCCCO2)c(Cc2ccccc2)c1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC(OC2CCCCO2)C(CC2CCCCC2)C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CC2CCCCC2)C(CC2CCCCC2)C1

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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: Shikimates and Phenylpropanoids

NP-Likeness score: 1.228

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Chemical structure download