3-((2S,3R,4S,6S)-3,4-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-6-(3-HYDROXY-8-(HYDROXYMETHYL)-2,6,10,12-TETRAMETHYLOCTADECA-4,6,9-TRIEN-2-YL)-4-METHOXY-2H-PYRAN-2-ONE


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	YZTWXHSWFLKSLQ-MPFYGWOGSA-N
Smiles	CCCCCCC(C)C\C(=C/C(CO)\C=C(/C)\C=C\C(O)C(C)(C)C1=CC(=C([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)C(=O)O1)OC)\C
InChI	InChI=1S/C35H56O9/c1-8-9-10-11-12-22(2)15-24(4)17-25(20-36)16-23(3)13-14-29(39)35(5,6)30-19-28(42-7)31(34(41)44-30)33-32(40)27(38)18-26(21-37)43-33/h13-14,16-17,19,22,25-27,29,32-33,36-40H,8-12,15,18,20-21H2,1-7H3/b14-13+,23-16+,24-17-/t22?,25?,26-,27-,29?,32+,33-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C35H56O9
Molecular Weight	620.81
AlogP	4.56
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	17.0
Polar Surface Area	145.91
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	44.0

Assay Description	Organism	Bioactivity
Antifungal activity against Rhodotorula glutinis assessed as growth inhibition at 50 ug/ml after 24 to 72 hr by broth dilution method	Rhodotorula glutinis	None
Antifungal activity against Meyerozyma guilliermondii assessed as growth inhibition at 50 ug/ml after 24 to 72 hr by broth dilution method	Meyerozyma guilliermondii	None
Antifungal activity against Botryotinia fuckeliana ITEM-966 after 72 hr by broth dilution method	Botryotinia fuckeliana	50.0 ug.mL-1
Antifungal activity against Botryotinia fuckeliana ITEM-966 after 48 hr by broth dilution method	Botryotinia fuckeliana	50.0 ug.mL-1
Antifungal activity against Botryotinia fuckeliana ITEM-966 after 24 hr by broth dilution method	Botryotinia fuckeliana	25.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2269332
PubChem	76308672

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).

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).