Summary

IMPPAT Phytochemical identifier: IMPHY008902

Phytochemical name: (S)-8,8-Dimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-9-yl 2-methylbutanoate

Synonymous chemical names:
dihydrojatamansin

External chemical identifiers:
CID:11002035

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Chemical structure information

SMILES:
CCC(C(=O)OC1Cc2c(OC1(C)C)ccc1c2oc(=O)cc1)C

InChI:
InChI=1S/C19H22O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h6-9,11,15H,5,10H2,1-4H3

InChIKey:
SNISDAOCVKRKNG-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCccOC6C)C)))cccc6oc=O)cc6))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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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: 2.158

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Chemical structure download