BETA-EUDESMOL

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Search structure


Synonyms	Beta-Eudesmol
UNII	6R61524P48
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	BOPIMTNSYWYZOC-VNHYZAJKSA-N
Smiles	CC(C)(O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1
InChI	InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H26O
Molecular Weight	222.37
AlogP	3.72
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Colletotrichum gloeosporioides assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 4 ul of acetone measured after 4 days by TLC based direct bioautography assay	Colletotrichum gloeosporioides	0.0 mm
Antifungal activity against Colletotrichum fragariae assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 4 ul of acetone measured after 4 days by TLC based direct bioautography assay	Colletotrichum fragariae	0.0 mm
Antifungal activity against Colletotrichum acutatum assessed as size of growth inhibitory zone at concentration of 2 mM in volume of 4 ul of acetone measured after 4 days by TLC based direct bioautography assay	Colletotrichum acutatum	0.0 mm
Insecticidal activity against wild type Drosophila melanogaster L. assessed as mortality compound topically applied dorsally to the thorax at 23 to 25 25 degC, 60 to 70%RH measured per adult after 3 hr	Drosophila melanogaster	2.63 ug

Cross References

Resources	Reference
ChEMBL	CHEMBL88244
FDA SRS	6R61524P48
PubChem	91457
SureChEMBL	SCHEMBL310604
ZINC	ZINC04098262

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).