Summary

IMPPAT Phytochemical identifier: IMPHY010700

Phytochemical name: Khelmarin A

Synonymous chemical names:
khelmarin a

Chemical structure information

SMILES:
C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc(=O)cc2)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C)(C)C

InChI:
InChI=1S/C33H32O8/c1-8-31(2,3)24-27-18(11-14-22(35)38-27)26(19-15-16-32(4,5)41-28(19)24)39-29-23-20(40-33(6,7)30(29)36)12-9-17-10-13-21(34)37-25(17)23/h8-16,29-30,36H,1H2,2-7H3/t29-,30-/m1/s1

InChIKey:
KEMANLIKQHOKAN-LOYHVIPDSA-N

DeepSMILES:
C=CCccOCC)C)C=Cc6ccc%10oc=O)cc6))))))O[C@@H]cccccc6oc=O)cc6))))))))OC[C@@H]6O))C)C)))))))))))))))C)C

Functional groups:
C=CC, 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: 2.192

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Chemical structure download