Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006078

Phytochemical name: petunidin-3-O-(6-O-cis-p-coumaryl-beta-D-glucoside)

Synonymous chemical names:
petunidin 3-o-(6-o-p-coumaroyl)glucoside

External chemical identifiers:
CID:CID_72193655, ChEBI:CHEBI:75709, ZINC:ZINC000096015187

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Chemical structure information

SMILES:
COc1cc(cc(c1O)O)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31-/m1/s1

InChIKey:
KTFQEFWNLAUGAX-VEZAKBLNSA-O

DeepSMILES:
COcccccc6O))O)))c[o+]cccO)ccc6cc%10O[C@@H]O[C@H]COC=O)/C=C\cccccc6))O))))))))))[C@H][C@@H][C@H]6O))O))O)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3ccccc3[o+]c2-c2ccccc2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2CC3CCCCC3OC2C2CCCCC2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CC3CCCCC3CC2C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP-Likeness score: 1.727

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Chemical structure download