3BETA,24,25-TRIHYDROXYCYCLOARTANE

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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 BKRIPHYESIGPJC-SOEWQUOTSA-N
Smiles C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChI
InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24?,27-,28+,29-,30+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H52O3
Molecular Weight 460.73
AlogP 5.49
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 60.69
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 33.0
Assay Description Organism Bioactivity Reference
Reduction of egg production in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf assessed as oviposition deterrence index at 12 ppm relative to control Cnaphalocrocis medinalis 79.0 %
Reduction of egg production in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf assessed as oviposition deterrence index at 6 ppm relative to control Cnaphalocrocis medinalis 59.0 %
Reduction of larval normal weight gain time in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 12 ppm after 25 days (Rvb = 23.5 +/- 0.56 days) Cnaphalocrocis medinalis 47.4 day
Reduction of larval normal weight gain time in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 6 ppm after 25 days (Rvb = 23.5 +/- 0.56 days) Cnaphalocrocis medinalis 40.7 day
Reduction of larval normal weight gain time in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 3 ppm after 25 days (Rvb = 23.5 +/- 0.56 days) Cnaphalocrocis medinalis 35.6 day
Reduction of larval weight gain in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 3 ppm after 25 days Cnaphalocrocis medinalis 16.3 mg
Reduction of larval weight gain in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 6 ppm after 48 hr (Rvb = 23.7 mg) Cnaphalocrocis medinalis 10.2 mg
Reduction of larval weight gain in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 12 ppm after 48 hr (Rvb = 23.7 mg) Cnaphalocrocis medinalis 7.2 mg
Reduction of larval weight gain in third-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 3 ppm after 48 hr (Rvb = 23.7 mg) Cnaphalocrocis medinalis 13.6 mg
Antifeedant activity against fourth-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf assessed as leaf scraped at 12 ppm after 48 hr Cnaphalocrocis medinalis None
Antifeedant activity against fourt-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf assessed as leaf scraped at 1.5 ppm after 24 hr Cnaphalocrocis medinalis 9.5 cm2
Antifeedant activity against fourth-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf assessed as leaf scraped at 12 ppm after 24 hr Cnaphalocrocis medinalis 0.93 cm2
Antifeedant activity against fourth-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 12 ppm after 4 days Cnaphalocrocis medinalis None
Antifeedant activity against fourth-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 1.5 to 3 ppm after 4 days Cnaphalocrocis medinalis None
Antifeedant activity against fourth-instar of Cnaphalocrocis medinalis in IR20 rice plant leaf at 6 ppm after 4 days Cnaphalocrocis medinalis 80.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2270131
PubChem 76319654
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