Summary

IMPPAT Phytochemical identifier: IMPHY013037

Phytochemical name: Apetalolide

Synonymous chemical names:
apetalolide

External chemical identifiers:
CID:11047986, ZINC:ZINC000059729558

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Chemical structure information

SMILES:
C/C=C(/C(=O)c1c(OC)c2c(cc(=O)oc2c2c1OC(C)(C)C=C2)c1ccccc1)C

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

InChIKey:
IGOQXOXLHZFPHW-GIDUJCDVSA-N

DeepSMILES:
C/C=C/C=O)ccOC))cccc=O)oc6cc%10OCC)C)C=C6))))))))))cccccc6)))))))))))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)c2ccc3c(c2o1)C=CCO3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CCC3OCCCC3C2O1

Scaffold Graph level:
CC1CC(C2CCCCC2)C2CCC3CCCCC3C2C1

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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: 1.897

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Chemical structure download