HEDERAGENIN

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Synonyms
UNII RQF57J8212
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 PGOYMURMZNDHNS-MYPRUECHSA-N
Smiles CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O
InChI
InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H48O4
Molecular Weight 472.7
AlogP 5.36
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 77.76
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 34.0
Assay Description Organism Bioactivity Reference
Molluscicidal activity against Pomacea canaliculata infested rice field assessed as mortality at 19 to 27 ppm after 24 hr Pomacea canaliculata None
Toxicity against Oreochromis sp. under laboratory conditions assessed as mortality at 54 ppm measured after 96 hr Oreochromis 0.0 %
Toxicity against Oreochromis sp. under laboratory conditions assessed as mortality at 40 ppm measured after 96 hr Oreochromis 0.0 %
Toxicity against Oreochromis sp. under laboratory conditions assessed as mortality at 33 ppm measured after 96 hr Oreochromis 0.0 %
Toxicity against Oreochromis sp. under laboratory conditions assessed as mortality at 23 ppm measured after 96 hr Oreochromis 0.0 %
Toxicity against Oreochromis sp. under laboratory conditions assessed as mortality at 10 ppm measured after 96 hr Oreochromis 0.0 %
Toxicity against Oreochromis sp. under laboratory conditions assessed as mortality at 17 ppm measured after 96 hr Oreochromis 0.0 %
Toxicity against Oreochromis sp. under laboratory conditions assessed as mortality at 5 ppm measured after 96 hr Oreochromis 0.0 %
Toxicity against Oreochromis sp. under laboratory conditions assessed as mortality at 54 ppm measured after 24 hr Oreochromis 0.0 %
Toxicity against Oreochromis sp. under laboratory conditions assessed as mortality at 40 ppm measured after 24 hr Oreochromis 0.0 %
Toxicity against Oreochromis sp. under laboratory conditions assessed as mortality at 33 ppm measured after 24 hr Oreochromis 0.0 %
Toxicity against Oreochromis sp. under laboratory conditions assessed as mortality at 23 ppm measured after 24 hr Oreochromis 0.0 %
Toxicity against Oreochromis sp. under laboratory conditions assessed as mortality at 10 ppm measured after 24 hr Oreochromis 0.0 %
Toxicity against Oreochromis sp. under laboratory conditions assessed as mortality at 17 ppm measured after 24 hr Oreochromis 0.0 %
Toxicity against Oreochromis sp. under laboratory conditions assessed as mortality at 5 ppm measured after 24 hr Oreochromis 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 54 ppm measured after 96 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 33 ppm measured after 96 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 40 ppm measured after 96 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 23 ppm measured after 96 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 17 ppm measured after 96 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 10 ppm measured after 96 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 54 ppm measured after 48 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 5 ppm measured after 96 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 40 ppm measured after 48 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 33 ppm measured after 48 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 23 ppm measured after 48 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 17 ppm measured after 48 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 5 ppm measured after 48 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 10 ppm measured after 48 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 54 ppm measured after 24 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 40 ppm measured after 24 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 33 ppm measured after 24 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 17 ppm measured after 24 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 23 ppm measured after 24 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 10 ppm measured after 24 hr Carassius auratus 0.0 %
Toxicity against Carassius auratus under laboratory conditions assessed as mortality at 5 ppm measured after 24 hr Carassius auratus 0.0 %
Molluscicidal activity against Pomacea canaliculata under laboratory conditions assessed as mortality at 54 ppm after 24 hr Pomacea canaliculata 100.0 %
Molluscicidal activity against Pomacea canaliculata under laboratory conditions assessed as mortality at 33 ppm after 24 hr Pomacea canaliculata 100.0 %
Molluscicidal activity against Pomacea canaliculata under laboratory conditions assessed as mortality at 40 ppm after 24 hr Pomacea canaliculata 100.0 %
Molluscicidal activity against Pomacea canaliculata under laboratory conditions assessed as mortality at 23 ppm after 24 hr Pomacea canaliculata 75.0 %
Molluscicidal activity against Pomacea canaliculata under laboratory conditions assessed as mortality at 17 ppm after 24 hr Pomacea canaliculata 75.0 %
Molluscicidal activity against Pomacea canaliculata under laboratory conditions assessed as mortality at 10 ppm after 24 hr Pomacea canaliculata 50.0 %
Molluscicidal activity against Pomacea canaliculata under laboratory conditions assessed as mortality at 5 ppm after 24 hr Pomacea canaliculata 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL486400
FDA SRS RQF57J8212
PubChem 73299
SureChEMBL SCHEMBL359809
CONTENTS