OPHIOBOLIN A

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Synonyms
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 MWYYLZRWWNBROW-BDZRSQQBSA-N
Smiles C[C@H]1C[C@@H](O[C@@]12CC[C@]3(C)C[C@H]4[C@H](C(=O)C[C@@]4(C)O)\C(=C/C[C@@H]23)\C=O)C=C(C)C
InChI
InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H36O4
Molecular Weight 400.55
AlogP 3.53
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 63.6
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Growth inhibition of Rhizoctonia solani AG-1 IA at 1 ug/ml after 24 hr Rhizoctonia solani AG-1 IA 70.2 %
Growth inhibition of Rhizoctonia solani AG-1 IA at 25 ug/ml after 24 hr Rhizoctonia solani AG-1 IA 100.0 %
Growth inhibition of Rhizoctonia solani AG-1 IA at 10 ug/ml after 24 hr Rhizoctonia solani AG-1 IA 85.9 %
Growth inhibition of Rhizoctonia solani AG-1 IA at 50 ug/ml after 24 hr Rhizoctonia solani AG-1 IA 100.0 %
Growth inhibition of Rhizoctonia solani AG-1 IA at 100 ug/ml after 24 hr Rhizoctonia solani AG-1 IA None
Growth inhibition of Rhizoctonia solani AG-1 IA at 200 ug/ml after 24 hr Rhizoctonia solani AG-1 IA None
Herbicidal activity against Sonchus oleraceus assessed as diameter of leaf necrosis at 50 ug/ml measured after 2 days post-compound treatment by leaf puncture assay Sonchus oleraceus 3.0 mm
Herbicidal activity against Sonchus oleraceus assessed as diameter of leaf necrosis at 100 ug/ml measured after 2 days post-compound treatment by leaf puncture assay Sonchus oleraceus 3.0 mm
Herbicidal activity against Sonchus oleraceus assessed as diameter of leaf necrosis at 250 ug/ml measured after 2 days post-compound treatment by leaf puncture assay Sonchus oleraceus 3.0 mm
Herbicidal activity against Diplotaxis erucoides assessed as diameter of leaf necrosis at 50 ug/ml measured after 2 days post compound treatment by leaf puncture assay Diplotaxis erucoides 2.0 mm
Herbicidal activity against Diplotaxis erucoides assessed as diameter of leaf necrosis at 100 ug/ml measured after 2 days post compound treatment by leaf puncture assay Diplotaxis erucoides 2.0 mm
Herbicidal activity against Convolvulus arvensis assessed as diameter of leaf necrosis at 50 ug/ml measured after 2 days post compound treatment by leaf puncture assay Convolvulus arvensis 2.0 mm
Herbicidal activity against Convolvulus arvensis assessed as diameter of leaf necrosis at 100 ug/ml measured after 2 days post compound treatment by leaf puncture assay Convolvulus arvensis 2.0 mm
Herbicidal activity against Convolvulus arvensis assessed as diameter of leaf necrosis at 250 ug/ml measured after 2 days post compound treatment by leaf puncture assay Convolvulus arvensis 2.0 mm
Herbicidal activity against Chenopodium album assessed as diameter of leaf necrosis at 50 ug/ml measured after 2 days post compound treatment by leaf puncture assay Chenopodium album 2.0 mm
Herbicidal activity against Chenopodium album assessed as diameter of leaf necrosis at 250 ug/ml measured after 2 days post compound treatment by leaf puncture assay Chenopodium album 3.0 mm
Herbicidal activity against Chenopodium album assessed as diameter of leaf necrosis at 100 ug/ml measured after 2 days post compound treatment by leaf puncture assay Chenopodium album 2.0 mm
Herbicidal activity against Amaranthus retroflexus assessed as diameter of leaf necrosis at 50 ug/ml measured after 2 days post compound treatment by leaf puncture assay Amaranthus retroflexus 2.0 mm
Herbicidal activity against Amaranthus retroflexus assessed as diameter of leaf necrosis at 250 ug/ml measured after 2 days post compound treatment by leaf puncture assay Amaranthus retroflexus 3.0 mm
Herbicidal activity against Amaranthus retroflexus assessed as diameter of leaf necrosis at 100 ug/ml measured after 2 days post compound treatment by leaf puncture assay Amaranthus retroflexus 2.0 mm
Herbicidal activity against Setaria viridis assessed as diameter of leaf necrosis at 50 ug/ml measured after 2 days post compound treatment by leaf puncture assay Setaria viridis 3.0 mm
Herbicidal activity against Setaria viridis assessed as diameter of leaf necrosis at 100 ug/ml measured after 2 days post compound treatment by leaf puncture assay Setaria viridis 3.0 mm
Herbicidal activity against Setaria viridis assessed as diameter of leaf necrosis at 250 ug/ml measured after 2 days post compound treatment by leaf puncture assay Setaria viridis 3.0 mm
Herbicidal activity against Phalaris canariensis assessed as diameter of leaf necrosis at 50 ug/ml measured after 2 days post compound treatment by leaf puncture assay Phalaris canariensis 3.0 mm
Herbicidal activity against Phalaris canariensis assessed as diameter of leaf necrosis at 100 ug/ml measured after 2 days post compound treatment by leaf puncture assay Phalaris canariensis 3.0 mm
Herbicidal activity against Phalaris canariensis assessed as diameter of leaf necrosis at 250 ug/ml measured after 2 days post compound treatment by leaf puncture assay Phalaris canariensis 3.0 mm
Herbicidal activity against Piptatherum miliaceum assessed as diameter of leaf necrosis at 50 ug/ml measured after 2 days post compound treatment by leaf puncture assay Piptatherum miliaceum 1.0 mm
Herbicidal activity against Piptatherum miliaceum assessed as diameter of leaf necrosis at 100 ug/ml measured after 2 days post compound treatment by leaf puncture assay Piptatherum miliaceum 2.0 mm
Herbicidal activity against Piptatherum miliaceum assessed as diameter of leaf necrosis at 250 ug/ml measured after 2 days post compound treatment by leaf puncture assay Piptatherum miliaceum 3.0 mm
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as diameter of leaf necrosis at 50 ug/ml measured after 2 days post compound treatment by leaf puncture assay Echinochloa crus-galli 3.0 mm
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as diameter of leaf necrosis at 100 ug/ml measured after 2 days post compound treatment by leaf puncture assay Echinochloa crus-galli 3.0 mm
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as diameter of leaf necrosis at 250 ug/ml measured after 2 days post compound treatment by leaf puncture assay Echinochloa crus-galli 3.0 mm
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as diameter of leaf necrosis at 50 ug/ml measured after 2 days post compound treatment by leaf puncture assay Digitaria sanguinalis 3.0 mm
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as diameter of leaf necrosis at 100 ug/ml measured after 2 days post compound treatment by leaf puncture assay Digitaria sanguinalis 3.0 mm
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as diameter of leaf necrosis at 250 ug/ml measured after 2 days post compound treatment by leaf puncture assay Digitaria sanguinalis 3.0 mm
Herbicidal activity against Cynodon dactylon assessed as diameter of leaf necrosis at 50 ug/ml measured after 2 days post compound treatment by leaf puncture assay Cynodon dactylon None
Herbicidal activity against Cynodon dactylon assessed as diameter of leaf necrosis at 100 ug/ml measured after 2 days post compound treatment by leaf puncture assay Cynodon dactylon None
Herbicidal activity against Cynodon dactylon assessed as diameter of leaf necrosis at 250 ug/ml measured after 2 days post compound treatment by leaf puncture assay Cynodon dactylon 1.0 mm
Herbicidal activity against Bromus sterilis assessed as diameter of leaf necrosis at 50 ug/ml measured after 2 days post compound treatment by leaf puncture assay Bromus sterilis 1.0 mm
Herbicidal activity against Bromus sterilis assessed as diameter of leaf necrosis at 100 ug/ml measured after 2 days post compound treatment by leaf puncture assay Bromus sterilis 2.0 mm
Herbicidal activity against Bromus sterilis assessed as diameter of leaf necrosis at 250 ug/ml measured after 2 days post compound treatment by leaf puncture assay Bromus sterilis 3.0 mm
Herbicidal activity against Avena sterilis subsp. ludoviciana assessed as diameter of leaf necrosis at 50 ug/ml measured after 2 days post compound treatment by leaf puncture assay Avena sterilis subsp. ludoviciana 3.0 mm
Herbicidal activity against Avena sterilis subsp. ludoviciana assessed as diameter of leaf necrosis at 100 ug/ml measured after 2 days post compound treatment by leaf puncture assay Avena sterilis subsp. ludoviciana 3.0 mm
Herbicidal activity against Avena sterilis subsp. ludoviciana assessed as diameter of leaf necrosis at 250 ug/ml measured after 2 days post compound treatment by leaf puncture assay Avena sterilis subsp. ludoviciana 3.0 mm
Herbicidal activity against Diplotaxis erucoides assessed as diameter of leaf necrosis at 250 ug/ml measured after 2 days post compound treatment by leaf puncture assay Diplotaxis erucoides 2.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL522808
PubChem 5281387
SureChEMBL SCHEMBL1959293
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