Summary

IMPPAT Phytochemical identifier: IMPHY013379

Phytochemical name: Monodemalonylmonardaein

Synonymous chemical names:
monodemalonylmonardaein

External chemical identifiers:
CID:44256654, ChEBI:168735

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Chemical structure information

SMILES:
OC(=O)CC(=O)OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(COC(=O)/C=C/c4ccc(cc4)O)[C@@H](C(C2O)O)O)c([o+]3)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C39H38O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-36,38-39,47-52H,14-16H2,(H3-,40,41,42,43,44,45)/p+1/t26?,27?,31-,32+,33-,34?,35?,36?,38+,39+/m0/s1

InChIKey:
SVWGZAOFZPHNJL-WGFRBSFMSA-O

DeepSMILES:
OC=O)CC=O)OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCOC=O)/C=C/cccccc6))O))))))))))[C@@H]CC6O))O))O))))))c[o+]6)cccccc6))O)))))))))))))))C[C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)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: Anthocyanidins

NP-Likeness score: 1.284

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Chemical structure download