Summary

IMPPAT Phytochemical identifier: IMPHY006807

Phytochemical name: Mammea B/AB

Synonymous chemical names:
mammea b/ab

External chemical identifiers:
CID:71436830, ChEBI:174950

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Chemical structure information

SMILES:
CCCc1cc(=O)oc2c1c(O)c(C(=O)C(CC)C)c(c2CC=C(C)C)O

InChI:
InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-15(10-9-12(3)4)20(25)18(21(26)17(14)22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3

InChIKey:
PQMOXTJVIYEOQL-UHFFFAOYSA-N

DeepSMILES:
CCCccc=O)occ6cO)cC=O)CCC))C)))cc6CC=CC)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: 1.898

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Chemical structure download