Summary

IMPPAT Phytochemical identifier: IMPHY000876

Phytochemical name: Caffeic acid tetramer glucoside

Synonymous chemical names:
caffeic acid tetramer glucoside

External chemical identifiers:
CID:471912

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Chemical structure information

SMILES:
OCC1OC(Oc2cc3c(cc2O)C=C(C([C@@H]3c2ccc(c(c2)O)O)C(=O)O[C@@H](C(=O)O)Cc2ccc(c(c2)O)O)C(=O)O[C@@H](C(=O)O)Cc2ccc(c(c2)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C42H40O21/c43-15-32-35(51)36(52)37(53)42(63-32)62-29-14-20-19(13-28(29)50)11-21(40(58)60-30(38(54)55)9-16-1-4-22(44)25(47)7-16)34(33(20)18-3-6-24(46)27(49)12-18)41(59)61-31(39(56)57)10-17-2-5-23(45)26(48)8-17/h1-8,11-14,30-37,42-53H,9-10,15H2,(H,54,55)(H,56,57)/t30-,31-,32?,33-,34?,35?,36?,37?,42?/m1/s1

InChIKey:
HRBXHLVQWNWQGM-LKPMOKQPSA-N

DeepSMILES:
OCCOCOcccccc6O)))C=CC[C@@H]6cccccc6)O))O))))))C=O)O[C@@H]C=O)O))Ccccccc6)O))O))))))))))C=O)O[C@@H]C=O)O))Ccccccc6)O))O))))))))))))))))CCC6O))O))O

Functional groups:
CC(=O)O, CC(=O)OC, CO, cC=C(C)C(=O)OC, cO, cOC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCc1ccccc1)C1=Cc2ccc(OC3CCCCO3)cc2C(c2ccccc2)C1C(=O)OCCc1ccccc1

Scaffold Graph/Node level:
OC(OCCC1CCCCC1)C1CC2CCC(OC3CCCCO3)CC2C(C2CCCCC2)C1C(O)OCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)C1CC2CCC(CC3CCCCC3)CC2C(C2CCCCC2)C1C(C)CCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.28

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Chemical structure download