Summary

IMPPAT Phytochemical identifier: IMPHY000668

Phytochemical name: Nimbochalcin

Synonymous chemical names:
nimbochalcin

Chemical structure information

SMILES:
CCOCc1c(CCC(=O)c2c(C)cc(cc2C(=O)OCC)O)c(O)c(c(c1O)O)O

InChI:
InChI=1S/C22H26O9/c1-4-30-10-15-13(18(25)20(27)21(28)19(15)26)6-7-16(24)17-11(3)8-12(23)9-14(17)22(29)31-5-2/h8-9,23,25-28H,4-7,10H2,1-3H3

InChIKey:
VYWOLBGGRZSANX-UHFFFAOYSA-N

DeepSMILES:
CCOCccCCC=O)ccC)cccc6C=O)OCC))))))O))))))))cO)ccc6O))O))O

Functional groups:
COC, cC(=O)OC, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.469

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Chemical structure download