Summary

IMPPAT Phytochemical identifier: IMPHY004370

Phytochemical name: Mammeigin

Synonymous chemical names:
mammeigin

External chemical identifiers:
CID:5319255, ChEMBL:CHEMBL195013, ChEBI:171865

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Chemical structure information

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

InChI:
InChI=1S/C25H24O5/c1-14(2)12-18(26)21-22(28)20-17(15-8-6-5-7-9-15)13-19(27)29-23(20)16-10-11-25(3,4)30-24(16)21/h5-11,13-14,28H,12H2,1-4H3

InChIKey:
VSDJRZADBKXDHP-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)ccO)cccc=O)oc6cc%10OCC)C)C=C6))))))))))cccccc6))))))))))))C

Functional groups:
c=O, cC(C)=O, cC=CC, cO, 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: 1.898

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Chemical structure download