Summary

IMPPAT Phytochemical identifier: IMPHY014129

Phytochemical name: Occidentoside

Synonymous chemical names:
occidentoside

External chemical identifiers:
CID:6440594

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c(Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3O)O)c(c(c1O)C(=O)/C=C/c1ccc(cc1)O)O

InChI:
InChI=1S/C36H32O15/c37-14-25-29(43)33(47)34(48)35(51-25)28-30(44)27(20(40)10-3-15-1-6-17(38)7-2-15)31(45)36(32(28)46)49-19-8-4-16(5-9-19)23-13-22(42)26-21(41)11-18(39)12-24(26)50-23/h1-12,23,25,29,33-35,37-39,41,43-48H,13-14H2/b10-3+/t23-,25+,29+,33-,34+,35-/m0/s1

InChIKey:
QAYDNOZSJGIPSH-UJLWYIQBSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cOcccccc6))[C@@H]CC=O)ccO6)cccc6O)))O)))))))))))))ccc6O))C=O)/C=C/cccccc6))O)))))))))O

Functional groups:
CO, COC, c/C=C/C(c)=O, cC(C)=O, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1cc(Oc2ccc(C3CC(=O)c4ccccc4O3)cc2)cc(C2CCCCO2)c1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CC(OC2CCC(C3CC(O)C4CCCCC4O3)CC2)CC(C2CCCCO2)C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CC(CC2CCC(C3CC(C)C4CCCCC4C3)CC2)CC(C2CCCCC2)C1

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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: Flavonoids

NP Classifier Class: Chalcones, Flavanones

NP-Likeness score: 1.61

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Chemical structure download