Summary

IMPPAT Phytochemical identifier: IMPHY003034

Phytochemical name: Palasitrin

Synonymous chemical names:
palasitrin

External chemical identifiers:
CID:42607742

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Chemical structure information

SMILES:
OCC1OC(Oc2ccc3c(c2)OC(=Cc2ccc(c(c2)OC2OC(CO)C(C(C2O)O)O)O)C3=O)C(C(C1O)O)O

InChI:
InChI=1S/C27H30O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-11-2-3-12-14(7-11)39-16(19(12)31)6-10-1-4-13(30)15(5-10)40-27-25(37)23(35)21(33)18(9-29)42-27/h1-7,17-18,20-30,32-37H,8-9H2

InChIKey:
HXDMAFOJZRTAQK-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccccc6)OC=Ccccccc6)OCOCCO))CCC6O))O))O)))))))O))))))C5=O))))))))))CCC6O))O))O

Functional groups:
CO, cC=C1OccC1=O, cO, cOC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=Cc2cccc(OC3CCCCO3)c2)Oc2cc(OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1C(CC2CCCC(OC3CCCCO3)C2)OC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(CC2CCCC(CC3CCCCC3)C2)CC2CC(CC3CCCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Aurones

NP-Likeness score: 1.045

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Chemical structure download