Summary

IMPPAT Phytochemical identifier: IMPHY005166

Phytochemical name: Ammijin

Synonymous chemical names:
2'-beta-d-glucopyranosyloxy-marmesine, ammajin, marmesinin

External chemical identifiers:
CID:216283, ChEBI:132401, ZINC:ZINC000031597169, FDASRS:1C1VEU88IF, MolPort-039-338-572

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC([C@H]2Oc3c(C2)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14+,16-,17+,18-,19+/m1/s1

InChIKey:
HXCGUCZXPFBNRD-NEDVQNLSSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]OccC5)cccc6)oc=O)cc6)))))))))))C)C)))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OC(COC1CCCCO1)C3

Scaffold Graph/Node level:
OC1CCC2CC3CC(COC4CCCCO4)OC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CC(CCC4CCCCC4)CC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 2.12

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Chemical structure download