Summary

IMPPAT Phytochemical identifier: IMPHY000249

Phytochemical name: Cyclomammein

Synonymous chemical names:
cyclomammein

External chemical identifiers:
CID:101967071, ChEBI:175940

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Chemical structure information

SMILES:
CCCc1cc(=O)oc2c1c1OC(Cc1c(c2C(=O)CC(C)C)O)C(O)(C)C

InChI:
InChI=1S/C22H28O6/c1-6-7-12-9-16(24)28-21-17(12)20-13(10-15(27-20)22(4,5)26)19(25)18(21)14(23)8-11(2)3/h9,11,15,25-26H,6-8,10H2,1-5H3

InChIKey:
TVYLJAPSHFFCMT-UHFFFAOYSA-N

DeepSMILES:
CCCccc=O)occ6cOCCc5cc9C=O)CCC)C)))))O))))CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c3c(ccc2o1)CCO3

Scaffold Graph/Node level:
OC1CCC2C(CCC3CCOC32)O1

Scaffold Graph level:
CC1CCC2C(CCC3CCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 2.007

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Chemical structure download