Summary

IMPPAT Phytochemical identifier: IMPHY006197

Phytochemical name: Swertiamacroside

Synonymous chemical names:
swertiamacroside

External chemical identifiers:
CID:6443992, ZINC:ZINC000070454454

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Chemical structure information

SMILES:
O=C(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C21H28O13/c1-8-14(25)16(27)18(29)20(32-8)31-7-12-15(26)17(28)19(30)21(33-12)34-13(24)5-3-9-2-4-10(22)11(23)6-9/h2-6,8,12,14-23,25-30H,7H2,1H3/b5-3+/t8-,12+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1

InChIKey:
VMCOATNLXZKVSB-JRQIJAMCSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCC(COC2CCCCO2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCC(COC2CCCCO2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCC(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: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.952

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Chemical structure download