Summary

IMPPAT Phytochemical identifier: IMPHY009720

Phytochemical name: Odontoside

Synonymous chemical names:
odontoside

External chemical identifiers:
CID:11495846, ZINC:ZINC000136529082

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Chemical structure information

SMILES:
OC[C@@H]1O[C@H](Oc2ccc(cc2O)COC(=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C20H22O11/c21-7-15-16(25)17(26)18(27)20(31-15)30-14-4-1-9(5-13(14)24)8-29-19(28)10-2-3-11(22)12(23)6-10/h1-6,15-18,20-27H,7-8H2/t15-,16-,17+,18-,20-/m0/s1

InChIKey:
MFOVLHFTNQGRLH-JNIAIEOXSA-N

DeepSMILES:
OC[C@@H]O[C@H]Occcccc6O)))COC=O)cccccc6)O))O)))))))))))))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCc1ccc(OC2CCCCO2)cc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCC(OC2CCCCO2)CC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCC(CC2CCCCC2)CC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.407

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Chemical structure download