Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015536

Phytochemical name: Rubrofusarin

Synonymous chemical names:
rubrofusarin, Rubrofusarin, rubrafusarin

External chemical identifiers:
CID:CID_72537, ChEMBL:CHEMBL475086, ChEBI:CHEBI:8908, FDASRS:533T23P5CF, SureChEMBL:SCHEMBL486101

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Chemical structure information

SMILES:
COc1cc2cc3oc(C)cc(=O)c3c(c2c(c1)O)O

InChI:
InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3

InChIKey:
FPNKCZKRICBAKG-UHFFFAOYSA-N

DeepSMILES:
COcccccocC)cc=O)c6cc%10cc%14)O)))O

Functional groups:
cOC, coc, c=O, cO

Link to spectral information:
MSBNK-HBM4EU-HB003585, MSBNK-HBM4EU-HB003586, MSBNK-HBM4EU-HB003590, MSBNK-HBM4EU-HB003588, MSBNK-HBM4EU-HB003589, MSBNK-HBM4EU-HB003587, MSBNK-HBM4EU-HB003079, MSBNK-HBM4EU-HB003080, MSBNK-HBM4EU-HB003077, MSBNK-HBM4EU-HB003076, MSBNK-HBM4EU-HB003075, MSBNK-AAFC-AC000708, MSBNK-AAFC-AC000707, MSBNK-AAFC-AC000706, MSBNK-AAFC-AC000705, MSBNK-HBM4EU-HB003078

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2cc3ccccc3cc12

Scaffold Graph/Node level:
OC1CCOC2CC3CCCCC3CC12

Scaffold Graph level:
CC1CCCC2CC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

ClassyFire Subclass: Naphthopyranones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthalenes and derivatives

NP-Likeness score: 1.624

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Chemical structure download