REL-SQUAMOCIN-G

/static/temp/default.svg Search structure
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 MBABCNBNDNGODA-LUVUIASKSA-N
Smiles CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O
InChI
InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H66O7
Molecular Weight 622.92
AlogP 9.04
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 25.0
Polar Surface Area 105.45
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 44.0
Assay Description Organism Bioactivity Reference
In vivo antifungal activity against Colletotrichum coccodes infected red pepper seedlings assessed as control of red pepper anthracnose development at 250 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Colletotrichum coccodes 0.0 %
In vivo antifungal activity against Colletotrichum coccodes infected red pepper seedlings assessed as control of red pepper anthracnose development at 500 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Colletotrichum coccodes 0.0 %
In vivo antifungal activity against Blumeria graminis f. sp. hordei infected barley seedlings assessed as control of barley powdery mildew disease development at 125 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Blumeria graminis f. sp. hordei 0.0 %
In vivo antifungal activity against Blumeria graminis f. sp. hordei infected barley seedlings assessed as control of barley powdery mildew disease development at 250 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Blumeria graminis f. sp. hordei 25.0 %
In vivo antifungal activity against Blumeria graminis f. sp. hordei infected barley seedlings assessed as control of barley powdery mildew disease development at 500 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Blumeria graminis f. sp. hordei 0.0 %
In vivo antifungal activity against Botryotinia fuckeliana infected in tomato seedlings assessed as control of tomato gray mold disease development at 125 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Botryotinia fuckeliana 20.0 %
In vivo antifungal activity against Botryotinia fuckeliana infected in tomato seedlings assessed as control of tomato gray mold disease development at 250 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Botryotinia fuckeliana 20.0 %
In vivo antifungal activity against Botryotinia fuckeliana infected in tomato seedlings assessed as control of tomato gray mold disease development at 500 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Botryotinia fuckeliana 0.0 %
In vivo antifungal activity against Rhizoctonia solani infected rice seedlings assessed as control of rice sheath blight disease development at 125 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Rhizoctonia solani 11.8 %
In vivo antifungal activity against Rhizoctonia solani infected rice seedlings assessed as control of rice sheath blight disease development at 250 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Rhizoctonia solani 0.0 %
In vivo antifungal activity against Rhizoctonia solani infected rice seedlings assessed as control of rice sheath blight disease development at 500 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Rhizoctonia solani 0.0 %
In vivo antifungal activity against Magnaporthe oryzae infected rice seedlings assessed as control of rice blast disease development at 125 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Magnaporthe oryzae 12.5 %
In vivo antifungal activity against Magnaporthe oryzae infected rice seedlings assessed as control of rice blast disease development at 250 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Magnaporthe oryzae 18.8 %
In vivo antifungal activity against Magnaporthe oryzae infected rice seedlings assessed as control of rice blast disease development at 500 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation Magnaporthe oryzae 18.8 %
In vivo antifungal activity against Puccinia recondita infected wheat seedlings assessed as reduction in wheat leaf rust disease symptoms development at 125 ug/ml treated 1 day before spore inoculation measured 7 days after inoculation Puccinia recondita 0.0 %
In vivo antifungal activity against Puccinia recondita infected wheat seedlings assessed as reduction in wheat leaf rust disease symptoms development at 250 ug/ml treated 1 day before spore inoculation measured 7 days after inoculation Puccinia recondita 0.0 %
In vivo antifungal activity against Puccinia recondita infected wheat seedlings assessed as reduction in wheat leaf rust disease symptoms development at 500 ug/ml treated 1 day before spore inoculation measured 7 days after inoculation Puccinia recondita 0.0 %
In vivo antifungal activity against Phytophthora infestans zoospores infected tomato seedlings assessed as control of tomato late blight disease development treated 1 day before spore inoculation measured 3 days after inoculation Phytophthora infestans None
Antifungal activity against Phytophthora infestans assessed as inhibition of radial mycelial growth at 11.11 to 900 ug/ml incubated at 20 degC for 5 to 7 days by poison plate assay Phytophthora infestans 31.0 %
Antifungal activity against Phytophthora infestans assessed as inhibition of zoospore germination incubated in the dark at 20 degC for 24 hr by light microscopy Phytophthora infestans None Antifungal activity against Phytophthora infestans assessed as inhibition of zoospore germination incubated in the dark at 20 degC for 24 hr by light microscopy Phytophthora infestans 1.92 ug.mL-1
Antifungal activity against Phytophthora infestans assessed as inhibition of sporangium germination incubated at 20 degC for 24 hr by light microscopy Phytophthora infestans None Antifungal activity against Phytophthora infestans assessed as inhibition of sporangium germination incubated at 20 degC for 24 hr by light microscopy Phytophthora infestans 1.43 ug.mL-1
Nematicidal activity against second juvenile stage (J2) of Bursaphelenchus xylophilus assessed as mortality at >0.33 ug/ml after 2 days by microtiter plate assay method (Beneficial crop Pine) Bursaphelenchus xylophilus 100.0 %
Nematicidal activity against second juvenile stage (J2) of Bursaphelenchus xylophilus assessed as mortality after 2 days by microtiter plate assay method (Beneficial crop Pine) Bursaphelenchus xylophilus 0.008 ug.mL-1
Nematicidal activity against second juvenile stage (J2) of Meloidogyne incognita (root-knot nematode) assessed as mortality at 11 ug/ml incubated in the dark at 28 degC within 2 hr by light microscopy (benficial crop Tomato) Meloidogyne incognita 100.0 %
Nematicidal activity against second juvenile stage (J2) of Meloidogyne incognita (root-knot nematode) assessed as mortality incubated in the dark at 28 degC after 3 days by light microscopy (benficial crop Tomato) Meloidogyne incognita 0.287 ug.mL-1
Nematicidal activity against second juvenile stage (J2) of Meloidogyne incognita (root-knot nematode) assessed as mortality incubated in the dark at 28 degC after 2 days by light microscopy (benficial crop Tomato) Meloidogyne incognita 0.339 ug.mL-1
Nematicidal activity against second juvenile stage (J2) of Meloidogyne incognita (root-knot nematode) assessed as mortality incubated in the dark at 28 degC after 1 day by light microscopy (benficial crop Tomato) Meloidogyne incognita 0.864 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL281475
PubChem 11124994
SureChEMBL SCHEMBL11961388
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