Summary

IMPPAT Phytochemical identifier: IMPHY005743

Phytochemical name: Cyclomammeisin

Synonymous chemical names:
cyclomammeisinn

External chemical identifiers:
CID:21592420, ChEMBL:CHEMBL451992, ChEBI:175373

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Chemical structure information

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

InChI:
InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)20-15(14-8-6-5-7-9-14)12-19(27)31-23(20)16-11-18(25(3,4)29)30-24(16)21/h5-9,12-13,18,28-29H,10-11H2,1-4H3

InChIKey:
PTQKDRQFGLKODH-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)ccO)cccc=O)oc6cc%10OCC5)CO)C)C))))))))))cccccc6))))))))))))C

Functional groups:
CO, c=O, cC(C)=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2ccc3c(c2o1)CCO3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CC(C2CCCCC2)C2CCC3CCCC3C2C1

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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: Furocoumarins, Simple coumarins

NP-Likeness score: 1.769

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Chemical structure download