Summary

IMPPAT Phytochemical identifier: IMPHY013395

Phytochemical name: Kakkalidone

Synonymous chemical names:
irisolidone-7-o-glucoside

External chemical identifiers:
CID:44257344

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(cc2)OC)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H24O11/c1-30-11-5-3-10(4-6-11)12-9-32-13-7-14(22(31-2)19(27)16(13)17(12)25)33-23-21(29)20(28)18(26)15(8-24)34-23/h3-7,9,15,18,20-21,23-24,26-29H,8H2,1-2H3/t15?,18-,20+,21?,23-/m1/s1

InChIKey:
XKNZYDKRYPYTHS-ZVIVNLKOSA-N

DeepSMILES:
OCCO[C@@H]Occcoccc=O)c6cc%10OC)))O))))cccccc6))OC)))))))))))))C[C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid o-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.753

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Chemical structure download