Summary

IMPPAT Phytochemical identifier: IMPHY005591

Phytochemical name: Calophyllolide

Synonymous chemical names:
calophyllolide

External chemical identifiers:
CID:5281392, ChEBI:3328, SureChEMBL:SCHEMBL2146479

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Chemical structure information

SMILES:
C/C=C(/C(=O)c1c(OC)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)C)C

InChI:
InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+

InChIKey:
PMBLOLOJQZPEND-GIDUJCDVSA-N

DeepSMILES:
C/C=C/C=O)ccOC))cC=CCOc6cc%10oc=O)cc6cccccc6))))))))))))))C)C))))))))C

Functional groups:
c=O, cC(=O)/C(C)=C/C, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2c3c(ccc2o1)C=CCO3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2C(CCC3CCCOC32)O1

Scaffold Graph level:
CC1CC2CCC3CCCCC3C2C(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Prenylated neoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 1.945

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Chemical structure download