OPHIOBOLIN I

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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 PWHAYWTWJLFKJT-MUKMEUIDSA-N
Smiles C[C@H]1C[C@@H](O[C@@]12CC[C@]3(C)C[C@H]4[C@@H](C(=O)C=C4C)\C(=C/C[C@@H]23)\CO)C=C(C)C
InChI
InChI=1S/C25H36O3/c1-15(2)10-19-12-17(4)25(28-19)9-8-24(5)13-20-16(3)11-21(27)23(20)18(14-26)6-7-22(24)25/h6,10-11,17,19-20,22-23,26H,7-9,12-14H2,1-5H3/b18-6-/t17-,19-,20+,22+,23-,24+,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H36O3
Molecular Weight 384.55
AlogP 4.52
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None
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 None

Cross References

Resources Reference
ChEMBL CHEMBL469706
PubChem 14035917
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