Summary

IMPPAT Phytochemical identifier: IMPHY003118

Phytochemical name: Ascorbigen

Synonymous chemical names:
ascorbigen

External chemical identifiers:
CID:3081416, ChEBI:64944, SureChEMBL:SCHEMBL14163965

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Chemical structure information

SMILES:
O[C@H]1CO[C@]2([C@@H]1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O

InChI:
InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1

InChIKey:
OMSJCIOTCFHSIT-KNUOEEMSSA-N

DeepSMILES:
O[C@H]CO[C@][C@@H]5OC=O)C5O)Ccc[nH]cc5cccc6))))))))))))))O

Functional groups:
CC(=O)OC, CO, CO[C@](C)(C)O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCOC2C1Cc1c[nH]c2ccccc12

Scaffold Graph/Node level:
OC1OC2CCOC2C1CC1CNC2CCCCC12

Scaffold Graph level:
CC1CC2CCCC2C1CC1CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Furofurans

ClassyFire Subclass: Isosorbides

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 1.457

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Chemical structure download