Summary

IMPPAT Phytochemical identifier: IMPHY013904

Phytochemical name: Curculigine A

Synonymous chemical names:
curculigine a

External chemical identifiers:
CID:183146

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)c(c(c3Cl)C)Cl)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H28Cl2O12/c1-6-11(21)7(30-2)3-8(12(6)22)32-20-18(29)16(27)14(25)10(34-20)5-31-19-17(28)15(26)13(24)9(4-23)33-19/h3,9-10,13-20,23-29H,4-5H2,1-2H3/t9-,10-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1

InChIKey:
XBVNHJLYWKRWAX-RPDXMDMVSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OcccOC))ccc6Cl))C))Cl))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O

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: 1.463

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Chemical structure download