TRYPTOPHOL


Synonyms	Tryptophol
Molecule Category	Free-form
UNII	5809LZ7G1U
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	MBBOMCVGYCRMEA-UHFFFAOYSA-N
Smiles	OCCc1c[nH]c2ccccc12
InChI	InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H11NO
Molecular Weight	161.2
AlogP	1.84
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	36.01
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	12.0

Assay Description	Organism	Bioactivity
Antifungal activity against Leptosphaeria maculans isolate BJ-125/UAMH-9410 assessed as mycelial growth inhibition at 0.1 mM incubated under constant light for 5 days by mycelial radial growth bioassay	Leptosphaeria maculans	None
Antifungal activity against Leptosphaeria maculans isolate BJ-125/UAMH-9410 assessed as mycelial growth inhibition at 0.2 mM incubated under constant light for 5 days by mycelial radial growth bioassay	Leptosphaeria maculans	16.0 %
Antifungal activity against Leptosphaeria maculans isolate BJ-125/UAMH-9410 assessed as mycelial growth inhibition at 0.5 mM incubated under constant light for 5 days by mycelial radial growth bioassay	Leptosphaeria maculans	29.0 %
Fungicidal activity against Laetisaria fuciformis assessed as inhibition of fungal growth at 10 to 1000 mg/L	Laetisaria fuciformis	None
Fungicidal activity against Magnaporthe poae assessed as inhibition of fungal growth at 10 to 1000 mg/L	Magnaporthe poae	None
Fungicidal activity against Rhizoctonia solani assessed as inhibition of fungal growth at 10 to 1000 mg/L	Rhizoctonia solani	None
Fungicidal activity against Cryphonectria parasitica assessed as inhibition of fungal growth at 12.5 ug after 7 days	Cryphonectria parasitica	7.0 mm
Fungicidal activity against Cryphonectria parasitica assessed as inhibition of fungal growth at 25 ug after 7 days	Cryphonectria parasitica	9.0 mm
Fungicidal activity against Cryphonectria parasitica assessed as inhibition of fungal growth at 50 ug after 7 days	Cryphonectria parasitica	11.0 mm
Fungicidal activity against Cryphonectria parasitica assessed as inhibition of fungal growth at 100 ug after 7 days	Cryphonectria parasitica	14.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL226545
FDA SRS	5809LZ7G1U
PubChem	10685
SureChEMBL	SCHEMBL196126
ZINC	ZINC00003252

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).