Summary

IMPPAT Phytochemical identifier: IMPHY015518

Phytochemical name: brefeldin A

Synonymous chemical names:
brefeldin a

External chemical identifiers:
CID:5287620, ChEMBL:CHEMBL19980, ChEBI:48080, ZINC:ZINC000012371944, FDASRS:XG0D35F9K6, SureChEMBL:SCHEMBL29267, MolPort-003-845-305

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Chemical structure information

SMILES:
O[C@@H]1C[C@@H]2[C@@H](C1)/C=C/CCC[C@@H](OC(=O)/C=C/[C@H]2O)C

InChI:
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1

InChIKey:
KQNZDYYTLMIZCT-KQPMLPITSA-N

DeepSMILES:
O[C@@H]C[C@@H][C@@H]C5)/C=C/CCC[C@@H]OC=O)/C=C/[C@H]%13O))))))C

Functional groups:
C/C=C/C, C/C=C/C(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2CCCC2C=CCCCCO1

Scaffold Graph/Node level:
OC1CCCC2CCCC2CCCCCCO1

Scaffold Graph level:
CC1CCCCCCCC2CCCC2CCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolides and analogues

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Macrolides

NP Classifier Class: Macrolide lactones

NP-Likeness score: 2.657

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Chemical structure download