Summary

IMPPAT Phytochemical identifier: IMPHY001136

Phytochemical name: [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-phenylprop-2-enoate

Synonymous chemical names:
raphanusol a

External chemical identifiers:
CID:102419575

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccccc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C30H34O13/c31-15-19-23(34)24(35)26(37)29(40-19)39-16-20-28(42-21(32)13-11-17-7-3-1-4-8-17)25(36)27(38)30(41-20)43-22(33)14-12-18-9-5-2-6-10-18/h1-14,19-20,23-31,34-38H,15-16H2/b13-11+,14-12+/t19-,20-,23-,24+,25-,26-,27-,28-,29-,30+/m1/s1

InChIKey:
GEJSQTZLGKFYED-DWHDMTHESA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)/C=C/cccccc6))))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)))))))))))O))O)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC(OC(=O)C=Cc2ccccc2)C(COC2CCCCO2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC(OC(O)CCC2CCCCC2)C(COC2CCCCO2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CC(C)CCC2CCCCC2)C(CCC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Cinnamic acid esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.408

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Chemical structure download