Summary

IMPPAT Phytochemical identifier: IMPHY013367

Phytochemical name: Prunin 6''-p-coumarate

Synonymous chemical names:
prunin-6'' -p-coumarate

External chemical identifiers:
CID:42607909

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Chemical structure information

SMILES:
O=C(OCC1O[C@@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-12,22,24,27-33,36-38H,13-14H2/b10-3+/t22?,24?,27-,28+,29?,30-/m1/s1

InChIKey:
PLORCKNHUZJPKH-OQMWYOKPSA-N

DeepSMILES:
O=COCCO[C@@H]OcccO)ccc6)OCCC6=O)))cccccc6))O)))))))))))))C[C@H][C@@H]6O))O))O)))))))/C=C/cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc3c(c2)OC(c2ccccc2)CC3=O)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)C1

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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: Flavanones

NP-Likeness score: 1.706

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Chemical structure download