Summary

IMPPAT Phytochemical identifier: IMPHY007696

Phytochemical name: Apterin

Synonymous chemical names:
apterin

External chemical identifiers:
CID:57459455, ChEBI:176055, ZINC:ZINC000059588219, MolPort-042-624-511

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC([C@H]2Oc3c([C@H]2O)c2oc(=O)ccc2cc3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1

InChIKey:
ALEQYOXVXJKFOM-KTZZUYPUSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]Occ[C@H]5O))coc=O)ccc6cc%10))))))))))))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=c1ccc2ccc3c(c2o1)CC(COC1CCCCO1)O3

Scaffold Graph/Node level:
OC1CCC2CCC3OC(COC4CCCCO4)CC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CC(CCC4CCCCC4)CC3C2C1

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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: 2.216

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Chemical structure download