Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004214

Phytochemical name: Sterigmatocystin

Synonymous chemical names:
sterigmatocystin

External chemical identifiers:
CID:CID_5280389, ChEMBL:CHEMBL524291, ChEBI:CHEBI:18227, ZINC:ZINC000005732865, FDASRS:5F95211S5Z, SureChEMBL:SCHEMBL620489, MolPort-004-963-475

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Chemical structure information

SMILES:
COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3

InChI:
InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1

InChIKey:
UTSVPXMQSFGQTM-DCXZOGHSSA-N

DeepSMILES:
COcccO[C@@H][C@H]c5cc9c=O)cco6)cccc6O)))))))))))C=CO5

Functional groups:
cOC, cO[C@@H]1CC=CO1, c=O, coc, cO

Link to spectral information:
MSBNK-AAFC-AC000224, MSBNK-NaToxAq-NA003663, MSBNK-NaToxAq-NA003662, MSBNK-NaToxAq-NA003661, MSBNK-NaToxAq-NA003660, MSBNK-NaToxAq-NA003659, MSBNK-NaToxAq-NA003293, MSBNK-NaToxAq-NA003292, MSBNK-NaToxAq-NA003291, MSBNK-NaToxAq-NA003290, MSBNK-NaToxAq-NA003289, MSBNK-NaToxAq-NA002918, MSBNK-NaToxAq-NA002917, MSBNK-NaToxAq-NA002915, MSBNK-NaToxAq-NA002914, MSBNK-NaToxAq-NA002525, MSBNK-NaToxAq-NA002524, MSBNK-NaToxAq-NA002523, MSBNK-NaToxAq-NA002522, MSBNK-NaToxAq-NA002521, MSBNK-AAFC-AC000228, MSBNK-AAFC-AC000227, MSBNK-AAFC-AC000226, MSBNK-AAFC-AC000225, MSBNK-NaToxAq-NA002916

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2c3c(ccc12)OC1OC=CC31

Scaffold Graph/Node level:
OC1C2CCCCC2OC2C1CCC1OC3OCCC3C12

Scaffold Graph level:
CC1C2CCCCC2CC2C1CCC1CC3CCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Sterigmatocystins

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes, Xanthones

NP Classifier Class: Aflatoxins, Methyl xanthones

NP-Likeness score: 2.341

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Chemical structure download