cimifugin   Click here for help

GtoPdb Ligand ID: 12555

Synonyms: Cimitin
Compound class: Natural product
Comment: Cimifugin is a plant-derived compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 85.22
Molecular weight 306.31
XLogP 0.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C)([C@@H]1CC2=C(C=C3C(=C2OC)C(=O)C=C(CO)O3)O1)O
Isomeric SMILES CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O
InChI InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1
InChI Key ATDBDSBKYKMRGZ-ZDUSSCGKSA-N
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
(2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
Synonyms Click here for help
Cimitin
Database Links Click here for help
ChEBI CHEBI:3701
GtoPdb PubChem SID 479821345
PubChem CID 441960
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UniChem Connectivity Search for chemical match using the InChIKey ATDBDSBKYKMRGZ-ZDUSSCGKSA-N