Summary

IMPPAT Phytochemical identifier: IMPHY007946

Phytochemical name: Durantoside IV tetraacetate

Synonymous chemical names:
durantoside iv tetraacetate

External chemical identifiers:
CID:101687921

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@H]([C@H]2[C@]1(O)C[C@@H]([C@@H]2O)OC(=O)/C=C/c1ccccc1)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI:
InChI=1S/C33H38O17/c1-16(34)43-15-23-27(45-17(2)35)28(46-18(3)36)29(47-19(4)37)32(49-23)50-31-25-26(39)22(13-33(25,41)21(14-44-31)30(40)42-5)48-24(38)12-11-20-9-7-6-8-10-20/h6-12,14,22-23,25-29,31-32,39,41H,13,15H2,1-5H3/b12-11+/t22-,23+,25-,26-,27+,28-,29+,31-,32-,33-/m0/s1

InChIKey:
XSBMGROUCKTKKX-AEJZDCEZSA-N

DeepSMILES:
COC=O)C=CO[C@H][C@H][C@]6O)C[C@@H][C@@H]5O))OC=O)/C=C/cccccc6))))))))))))))O[C@@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6OC=O)C))))OC=O)C))))OC=O)C

Functional groups:
CC(=O)OC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, COC(C)=O, c/C=C/C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CC2C=COC(OC3CCCCO3)C2C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CC2CCOC(OC3CCCCO3)C2C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CC2CCCC(CC3CCCCC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Hexacarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 1.763

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Chemical structure download