Summary

IMPPAT Phytochemical identifier: IMPHY007495

Phytochemical name: Lactuside C

Synonymous chemical names:
lactuside c

External chemical identifiers:
CID:13893667, ZINC:ZINC000034182722

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]3C(=C2C)C(=O)C=C3C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)12(5-10-8(2)20(27)30-19(10)14(7)15)28-21-18(26)17(25)16(24)13(6-22)29-21/h4,8,10,12-14,16-19,21-22,24-26H,5-6H2,1-3H3/t8-,10-,12+,13+,14-,16+,17-,18+,19-,21+/m0/s1

InChIKey:
ZUNQUEPUGDYLCG-NHDJOBCSSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]C[C@H][C@H]C)C=O)O[C@@H]5[C@@H]C=C%10C))C=O)C=C5C))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(OC3CCCCO3)C=C3C(=O)C=CC3C2O1

Scaffold Graph/Node level:
OC1CC2CC(OC3CCCCO3)CC3C(O)CCC3C2O1

Scaffold Graph level:
CC1CC2CC(CC3CCCCC3)CC3C(C)CCC3C2C1

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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: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.67

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Chemical structure download