(12E,20Z,18S)-8-hydroxyvariabilin   Click here for help

GtoPdb Ligand ID: 4072

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 79.9
Molecular weight 416.26
XLogP 5.5
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CCCC(CCCc1cocc1)(O)C)CCCC(C=C1OC(=O)C(=C1O)C)C
Isomeric SMILES C/C(=C\CCC(CCCc1cocc1)(O)C)/CCC[C@@H](/C=C/1\OC(=O)C(=C1O)C)C
InChI InChI=1S/C25H36O5/c1-18(8-5-9-19(2)16-22-23(26)20(3)24(27)30-22)10-6-13-25(4,28)14-7-11-21-12-15-29-17-21/h10,12,15-17,19,26,28H,5-9,11,13-14H2,1-4H3/b18-10+,22-16-/t19-,25?/m0/s1
InChI Key QFBUNOKEKXMSCV-UYYPKTQPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5Z)-5-[(2S,6E)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-en-1-ylidene]-4-hydroxy-3-methyl-2,5-dihydrofuran-2-one
Database Links Click here for help
ChEMBL Ligand CHEMBL464651
GtoPdb PubChem SID 178100895
PubChem CID 54726845
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