Summary

IMPPAT Phytochemical identifier: IMPHY008587

Phytochemical name: Mammea B/BA

Synonymous chemical names:
mammea b/ba, mammein

External chemical identifiers:
CID:5489487, ChEMBL:CHEMBL1689183, ChEBI:69988

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Chemical structure information

SMILES:
CCCc1cc(=O)oc2c1c(O)c(CC=C(C)C)c(c2C(=O)CC(C)C)O

InChI:
InChI=1S/C22H28O5/c1-6-7-14-11-17(24)27-22-18(14)20(25)15(9-8-12(2)3)21(26)19(22)16(23)10-13(4)5/h8,11,13,25-26H,6-7,9-10H2,1-5H3

InChIKey:
LYJWLIYDNZREPC-UHFFFAOYSA-N

DeepSMILES:
CCCccc=O)occ6cO)cCC=CC)C))))cc6C=O)CCC)C)))))O

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=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.735

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Chemical structure download