Summary

IMPPAT Phytochemical identifier: IMPHY009599

Phytochemical name: Curculigine C

Synonymous chemical names:
curculigine c

External chemical identifiers:
CID:132568, ZINC:ZINC000070455459

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Chemical structure information

SMILES:
COc1c(Cl)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1Cl)C)Cl

InChI:
InChI=1S/C19H25Cl3O11/c1-5-8(20)16(29-2)10(22)17(9(5)21)33-19-15(28)13(26)12(25)7(32-19)4-31-18-14(27)11(24)6(23)3-30-18/h6-7,11-15,18-19,23-28H,3-4H2,1-2H3/t6-,7-,11+,12-,13+,14-,15-,18+,19+/m1/s1

InChIKey:
KGGBAMINDPCFIK-CWADMIAUSA-N

DeepSMILES:
COccCl)cO[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6Cl))C))Cl

Functional groups:
CO, CO[C@@H](C)OC, cCl, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1

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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: Polyketides

NP-Likeness score: 1.661

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Chemical structure download