Summary

IMPPAT Phytochemical identifier: IMPHY004734

Phytochemical name: Calophyllic acid

Synonymous chemical names:
calophyllic, calophyllic acid

External chemical identifiers:
CID:44257564, SureChEMBL:SCHEMBL7126875

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Chemical structure information

SMILES:
OC(=O)/C=C(c1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)C(C(O2)C)C)/c1ccccc1

InChI:
InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12-

InChIKey:
SSJOJPHKKKSPGS-ATVHPVEESA-N

DeepSMILES:
OC=O)/C=CccOCC)C)C=Cc6ccc%10O))C=O)CCO6)C))C))))))))))))/cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C(c1ccccc1)c1cc2c(c3c1OCC=C3)OCCC2=O

Scaffold Graph/Node level:
CC(C1CCCCC1)C1CC2C(O)CCOC2C2CCCOC12

Scaffold Graph level:
CC1CCCC2C1CC(C(C)C1CCCCC1)C1CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins

NP-Likeness score: 2.082

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Chemical structure download