Summary

IMPPAT Phytochemical identifier: IMPHY014406

Phytochemical name: [(2R,3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Synonymous chemical names:
helichrysoside

External chemical identifiers:
CID:44259193

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Chemical structure information

SMILES:
O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)C(C([C@@H]1O)O)O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+/t21-,24-,26?,27?,30+/m1/s1

InChIKey:
NBAZENYUDPJQIH-JUTLVVRMSA-N

DeepSMILES:
O=COC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))CC[C@@H]6O))O))O)))))))/C=C/cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)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: Flavonols

NP-Likeness score: 1.772

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Chemical structure download