ALPHA-BISABOLOL

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Synonyms
Molecule Category Free-form
UNII 24WE03BX2T
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key RGZSQWQPBWRIAQ-CABCVRRESA-N
Smiles CC(=CCC[C@](C)(O)[C@H]1CCC(=CC1)C)C
InChI
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H26O
Molecular Weight 222.37
AlogP 4.31
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Fusarium oxysporum assessed as growth inhibition at 0.3 to 30 uM after 72 hr by 96-well microdilution broth assay Fusarium oxysporum None
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 0.3 to 30 uM after 72 hr by 96-well microdilution broth assay Phomopsis obscurans None
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 0.3 to 30 uM after 72 hr by 96-well microdilution broth assay Colletotrichum gloeosporioides None
Antifungal activity against Colletotrichum fragariae assessed as growth inhibition at 0.3 to 30 uM after 72 hr by 96-well microdilution broth assay Colletotrichum fragariae None
Antifungal activity against Colletotrichum acutatum assessed as growth inhibition at 0.3 to 30 uM after 72 hr by 96-well microdilution broth assay Colletotrichum acutatum None
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 3.0 uM after 72 hr by 96-well microdilution broth assay Botryotinia fuckeliana 47.3 %
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 0.3 uM after 72 hr by 96-well microdilution broth assay Botryotinia fuckeliana 46.5 %
Antifungal activity against Colletotrichum gloeosporioides assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 12 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum gloeosporioides 11.5 mm
Antifungal activity against Colletotrichum gloeosporioides assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 10 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum gloeosporioides 9.0 mm
Antifungal activity against Colletotrichum gloeosporioides assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 8 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum gloeosporioides 8.0 mm
Antifungal activity against Colletotrichum gloeosporioides assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 6 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum gloeosporioides 7.5 mm
Antifungal activity against Colletotrichum gloeosporioides assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 2 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum gloeosporioides 5.0 mm
Antifungal activity against Colletotrichum fragariae assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 12 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum fragariae 11.5 mm
Antifungal activity against Colletotrichum fragariae assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 10 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum fragariae 9.5 mm
Antifungal activity against Colletotrichum fragariae assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 8 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum fragariae 8.0 mm
Antifungal activity against Colletotrichum fragariae assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 6 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum fragariae 7.0 mm
Antifungal activity against Colletotrichum fragariae assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 2 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum fragariae 5.0 mm
Antifungal activity against Colletotrichum acutatum assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 12 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum acutatum 11.0 mm
Antifungal activity against Colletotrichum acutatum assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 10 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum acutatum 9.5 mm
Antifungal activity against Colletotrichum acutatum assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 8 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum acutatum 7.5 mm
Antifungal activity against Colletotrichum acutatum assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 6 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum acutatum 7.5 mm
Antifungal activity against Colletotrichum acutatum assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 2 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum acutatum 5.5 mm
Antifungal activity against Colletotrichum gloeosporioides assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 4 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum gloeosporioides 5.5 mm
Antifungal activity against Colletotrichum fragariae assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 4 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum fragariae 6.5 mm
Antifungal activity against Colletotrichum acutatum assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 4 ul of acetone measured after 4 days by TLC based direct bioautography assay Colletotrichum acutatum 8.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL1096927
FDA SRS 24WE03BX2T
PubChem 442343
SureChEMBL SCHEMBL24989
CONTENTS