Summary

IMPPAT Phytochemical identifier: IMPHY007107

Phytochemical name: Panduratin A

Synonymous chemical names:
panduratin a

External chemical identifiers:
CID:6483648, ChEMBL:CHEMBL379110, ChEBI:66725, FDASRS:27N2BIM2CR, SureChEMBL:SCHEMBL464699

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Chemical structure information

SMILES:
COc1cc(O)c(c(c1)O)C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C

InChI:
InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24-/m1/s1

InChIKey:
LYDZCXVWCFJAKQ-ZFGGDYGUSA-N

DeepSMILES:
COcccO)ccc6)O))C=O)[C@@H][C@H]CC=CC)C))))C=CC[C@H]6cccccc6)))))))))C

Functional groups:
CC=C(C)C, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)C1CC=CCC1c1ccccc1

Scaffold Graph/Node level:
OC(C1CCCCC1)C1CCCCC1C1CCCCC1

Scaffold Graph level:
CC(C1CCCCC1)C1CCCCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Acyl phloroglucinols

NP-Likeness score: 1.659

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Chemical structure download