Summary

IMPPAT Phytochemical identifier: IMPHY004901

Phytochemical name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methyl-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-meth

Synonymous chemical names:
6-coumaroylspinosin

External chemical identifiers:
CID:5316122

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)c1c(C)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O

InChI:
InChI=1S/C38H40O17/c1-16-11-24-29(21(42)13-22(52-24)18-5-7-19(40)8-6-18)32(46)28(16)36-37(34(48)30(44)25(14-39)53-36)55-38-35(49)33(47)31(45)26(54-38)15-51-27(43)10-4-17-3-9-20(41)23(12-17)50-2/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1

InChIKey:
BJUUGDYAECNZGU-IHIXZLSHSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]COC=O)/C=C/cccccc6)OC)))O))))))))))[C@H][C@@H][C@H]6O))O))O)))))))ccC)cccc6O))c=O)cco6)cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(OC2CCCOC2c2ccc3oc(-c4ccccc4)cc(=O)c3c2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2CCCOC2C2CCC3OC(C4CCCCC4)CC(O)C3C2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CCCCC2C2CCC3CC(C4CCCCC4)CC(C)C3C2)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: Flavones

NP-Likeness score: 1.641

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Chemical structure download