Summary

IMPPAT Phytochemical identifier: IMPHY005619

Phytochemical name: Mammeisin

Synonymous chemical names:
mammea a/aa, mammeisin

External chemical identifiers:
CID:5281419, ChEMBL:CHEMBL194485, ChEBI:69990, SureChEMBL:SCHEMBL6913744

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Chemical structure information

SMILES:
CC(CC(=O)c1c(O)c2c(cc(=O)oc2c(c1O)CC=C(C)C)c1ccccc1)C

InChI:
InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)22(19(26)12-15(3)4)24(29)21-18(13-20(27)30-25(17)21)16-8-6-5-7-9-16/h5-10,13,15,28-29H,11-12H2,1-4H3

InChIKey:
JIFOADIANOIMSK-UHFFFAOYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2ccccc2o1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C(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: Simple coumarins

NP-Likeness score: 1.537

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Chemical structure download