Summary

IMPPAT Phytochemical identifier: IMPHY010691

Phytochemical name: Khelmarin B

Synonymous chemical names:
khelmarin b

Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2O[C@@H]2c3c(ccc4c3oc(=O)cc4)OC([C@@H]2O)(C)C)C=CC(O1)(C)C

InChI:
InChI=1S/C28H24O8/c1-27(2)12-11-16-19(35-27)13-18-15(7-10-20(29)32-18)24(16)34-25-22-17(36-28(3,4)26(25)31)8-5-14-6-9-21(30)33-23(14)22/h5-13,25-26,31H,1-4H3/t25-,26-/m1/s1

InChIKey:
KULXGDVSYFDVNX-CLJLJLNGSA-N

DeepSMILES:
O=ccccco6)cccc6O[C@@H]cccccc6oc=O)cc6))))))))OC[C@@H]6O))C)C))))))))C=CCO6)C)C

Functional groups:
CO, c=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c(OC3CCOc4ccc5ccc(=O)oc5c43)c3c(cc2o1)OCC=C3

Scaffold Graph/Node level:
OC1CCC2C(CC3OCCCC3C2OC2CCOC3CCC4CCC(O)OC4C32)O1

Scaffold Graph level:
CC1CCC2C(C1)CC1CCCCC1C2CC1CCCC2CCC3CCC(C)CC3C21

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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

NP-Likeness score: 1.998

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Chemical structure download