Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013009

Phytochemical name: 8,8-dimethyl-2H,8H-pyrano[2,3-f]chromene-2,9(10H)-dione

Synonymous chemical names:
jutamansinone

External chemical identifiers:
CID:CID_759294, ChEMBL:CHEMBL1553601, ZINC:ZINC000000225561, MolPort-001-913-424

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c1CC(=O)C(Oc1cc2)(C)C

InChI:
InChI=1S/C14H12O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6H,7H2,1-2H3

InChIKey:
UKSKSIFYCHCZDG-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cCC=O)COc6cc%10))))C)C

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

Link to spectral information:
MSBNK-RIKEN_NPDepo-NGA02916, MSBNK-RIKEN_NPDepo-NGA02915, MSBNK-RIKEN_NPDepo-CB000242, MSBNK-RIKEN_NPDepo-NGA02913, MSBNK-RIKEN_NPDepo-NGA02914

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1COc2ccc3ccc(=O)oc3c2C1

Scaffold Graph/Node level:
OC1COC2CCC3CCC(O)OC3C2C1

Scaffold Graph level:
CC1CCC2CCC3CCC(C)CC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 1.546

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Chemical structure download