[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R)-5-[(ACETYLOXY)METHYL]-9,21-DIHYDROXY-23-(1-METHOXY-1-OXOPROPAN-2-YLIDENE)-13,20-DIMETHYL-4,22-DIOXO-3-OXAOCTACYCLO[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]TETRACOSA-5,16(24)-DIEN-9-YL]METHYL (2E)-2-METHYLBUT-2-ENOATE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	WZKZSZYDBUUHLB-IBBKUXAASA-N
Smiles	COC(=O)\C(=C\1/[C@H]2C3=C(C[C@H]4[C@@]5(C)[C@@H]6C[C@@H]6[C@@](O)(COC(=O)\C(=C\C)\C)[C@@H]5CC7=C(COC(=O)C)C(=O)O[C@]247)[C@H]8C[C@H]8[C@]3(C)[C@@H](O)C1=O)\C
InChI	InChI=1S/C38H44O11/c1-8-15(2)32(42)48-14-37(45)24-11-23(24)35(5)25(37)12-22-20(13-47-17(4)39)34(44)49-38(22)26(35)10-19-18-9-21(18)36(6)28(19)29(38)27(30(40)31(36)41)16(3)33(43)46-7/h8,18,21,23-26,29,31,41,45H,9-14H2,1-7H3/b15-8+,27-16-/t18-,21-,23-,24+,25-,26+,29+,31+,35+,36+,37+,38+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C38H44O11
Molecular Weight	676.75
AlogP	2.99
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	162.72
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	49.0

Assay Description	Organism	Bioactivity
Antifungal activity against Puccinia recondita infected compound pre-treated wheat plant seedlings assessed as wheat leaf rust disease control efficacy at 100 ug/mL under greenhouse conditions	Puccinia recondita	100.0 %
Antifungal activity against Puccinia recondita infected compound pre-treated wheat plant seedlings assessed as wheat leaf rust disease control efficacy at 33 ug/mL under greenhouse conditions	Puccinia recondita	87.0 %
Antifungal activity against Puccinia recondita infected compound pre-treated wheat plant seedlings assessed as wheat leaf rust disease control efficacy at 11 ug/mL under greenhouse conditions	Puccinia recondita	80.0 %
Antifungal activity against Phytophthora infestans infected compound pre-treated tomato plant seedlings assessed as tomato late blight disease control efficacy at 100 ug/mL measured after 2 days under greenhouse conditions	Phytophthora infestans	93.0 %
Antifungal activity against Phytophthora infestans infected compound pre-treated tomato plant seedlings assessed as tomato late blight disease control efficacy at 33 ug/mL measured after 2 days under greenhouse conditions	Phytophthora infestans	91.0 %
Antifungal activity against Phytophthora infestans infected compound pre-treated tomato plant seedlings assessed as tomato late blight disease control efficacy at 11 ug/mL measured after 2 days under greenhouse conditions	Phytophthora infestans	29.0 %
Antifungal activity against Botryotinia fuckeliana infected in compound pre-treated tomato plant seedlings assessed as tomato gray mold disease control efficacy at 100 ug/mL measured 3 days post fungus inoculation under greenhouse conditions	Botryotinia fuckeliana	36.0 %
Antifungal activity against Botryotinia fuckeliana infected in compound pre-treated tomato plant seedlings assessed as tomato gray mold disease control efficacy at 33 ug/mL measured 3 days post fungus inoculation under greenhouse conditions	Botryotinia fuckeliana	14.0 %
Antifungal activity against Botryotinia fuckeliana infected in compound pre-treated tomato plant seedlings assessed as tomato gray mold disease control efficacy at 11 ug/mL measured 3 days post fungus inoculation under greenhouse conditions	Botryotinia fuckeliana	7.2 %
Antifungal activity against Corticium sasaki infected compound pre-treated rice plant seedlings through soil application of fungus assessed as rice sheath blight disease control efficacy at 100 ug/mL under greenhouse conditions	Corticium	69.0 %
Antifungal activity against Corticium sasaki infected compound pre-treated rice plant seedlings through soil application of fungus assessed as rice sheath blight disease control efficacy at 33 ug/mL under greenhouse conditions	Corticium	50.0 %
Antifungal activity against Corticium sasaki infected compound pre-treated rice plant seedlings through soil application of fungus assessed as rice sheath blight disease control efficacy at 11 ug/mL under greenhouse conditions	Corticium	50.0 %
Antifungal activity against Magnaporthe grisea infected compound pre-treated rice plant seedlings assessed as rice blast disease control efficacy at 100 ug/mL under greenhouse conditions	Magnaporthe grisea	72.0 %
Antifungal activity against Magnaporthe grisea infected compound pre-treated rice plant seedlings assessed as rice blast disease control efficacy at 33 ug/mL under greenhouse conditions	Magnaporthe grisea	50.0 %
Antifungal activity against Magnaporthe grisea infected compound pre-treated rice plant seedlings assessed as rice blast disease control efficacy at 11 ug/mL under greenhouse conditions	Magnaporthe grisea	67.0 %
Antifungal activity against Cryptococcus neoformans ATCC 36556 after 48 to 72 hr by agar dilution method	Cryptococcus neoformans	16.0 ug.mL-1
Antifungal activity against Candida tropicalis ATCC 13803 after 48 to 72 hr by agar dilution method	Candida tropicalis	128.0 ug.mL-1
Antifungal activity against Pichia kudriavzevii ATCC 42720 after 48 to 72 hr by agar dilution method	Pichia kudriavzevii	128.0 ug.mL-1
Antifungal activity against Clavispora lusitaniae ATCC 6258 after 48 to 72 hr by agar dilution method	Clavispora lusitaniae	128.0 ug.mL-1
Antifungal activity against Candida albicans isolate A207 after 48 to 72 hr by agar dilution method	Candida albicans	8.0 ug.mL-1
Antifungal activity against Candida albicans ATCC 10231 after 48 to 72 hr by agar dilution method	Candida albicans	64.0 ug.mL-1
Antifungal activity against Pythium ultimum after 48 to 72 hr by agar dilution method	Pythium ultimum	1.0 ug.mL-1
Antifungal activity against Rhizoctonia solani after 48 to 72 hr by agar dilution method	Rhizoctonia solani	16.0 ug.mL-1
Antifungal activity against Phytophthora infestans after 48 to 72 hr by agar dilution method	Phytophthora infestans	32.0 ug.mL-1
Antifungal activity against Magnaporthe grisea after 48 to 72 hr by agar dilution method	Magnaporthe grisea	4.0 ug.mL-1
Antifungal activity against Colletotrichum lagenaria after 48 to 72 hr by agar dilution method	Colletotrichum lagenaria	8.0 ug.mL-1
Antifungal activity against Fusarium oxysporum after 48 to 72 hr by agar dilution method	Fusarium oxysporum	16.0 ug.mL-1
Antifungal activity against Botryotinia fuckeliana after 48 to 72 hr by agar dilution method	Botryotinia fuckeliana	8.0 ug.mL-1
Antifungal activity against Alternaria kikuchiana after 48 to 72 hr by agar dilution method	Alternaria kikuchiana	8.0 ug.mL-1
Antifungal activity against Blumeria graminis f. sp. hordei infected compound pre-treated barley plant seedlings assessed as barley powdery mildew disease control efficacy at 100 ug/mL under greenhouse conditions	Blumeria graminis f. sp. hordei	17.0 %
Antifungal activity against Blumeria graminis f. sp. hordei infected compound pre-treated barley plant seedlings assessed as barley powdery mildew disease control efficacy at 33 ug/mL under greenhouse conditions	Blumeria graminis f. sp. hordei	0.0 %
Antifungal activity against Blumeria graminis f. sp. hordei infected compound pre-treated barley plant seedlings assessed as barley powdery mildew disease control efficacy at 11 ug/mL under greenhouse conditions	Blumeria graminis f. sp. hordei	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229596
PubChem	44207635
SureChEMBL	SCHEMBL13935656

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