KOLAVENIC ACID

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Search structure


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	NLVMTSRTOGOFQD-MWRQYBNOSA-N
Smiles	C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)CC\C(=C\C(=O)O)\C
InChI	InChI=1S/C20H32O2/c1-14(13-18(21)22)9-11-19(4)16(3)10-12-20(5)15(2)7-6-8-17(19)20/h7,13,16-17H,6,8-12H2,1-5H3,(H,21,22)/b14-13+/t16-,17-,19+,20+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H32O2
Molecular Weight	304.47
AlogP	5.67
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	37.29
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity	Reference
Growth stimulation of Phomopsis obscurans at low concentration by microtiter assay	Phomopsis obscurans	None		Growth stimulation of Phomopsis obscurans at low concentration by microtiter assay	Phomopsis obscurans	None
Growth stimulation of Colletotrichum acutatum at low concentration by microtiter assay	Colletotrichum acutatum	None		Growth stimulation of Colletotrichum acutatum at low concentration by microtiter assay	Colletotrichum acutatum	None
Growth stimulation of Colletotrichum gloeosporioides at low concentration by microtiter assay	Colletotrichum gloeosporioides	None		Growth stimulation of Colletotrichum gloeosporioides at low concentration by microtiter assay	Colletotrichum gloeosporioides	None
Growth inhibition of Diaporthe ampelina at low concentration by microtiter assay	Diaporthe ampelina	None		Growth inhibition of Diaporthe ampelina at low concentration by microtiter assay	Diaporthe ampelina	None
Growth inhibition of Colletotrichum fragariae at low concentration by microtiter assay	Colletotrichum fragariae	None		Growth inhibition of Colletotrichum fragariae at low concentration by microtiter assay	Colletotrichum fragariae	None
Growth inhibition of Botryotinia fuckeliana at low concentration by microtiter assay	Botryotinia fuckeliana	None		Growth inhibition of Botryotinia fuckeliana at low concentration by microtiter assay	Botryotinia fuckeliana	None
Growth inhibition of Fusarium oxysporum at < / = 30 uM after 48 to 72 hr by microtiter assay	Fusarium oxysporum	None
Growth inhibition of Colletotrichum gloeosporioides at < / = 30 uM after 48 to 72 hr by microtiter assay	Colletotrichum gloeosporioides	None
Growth inhibition of Colletotrichum fragariae at < / = 30 uM after 72 hr by microtiter assay	Colletotrichum fragariae	None
Growth inhibition of Botryotinia fuckeliana at 30 uM after 48 hr by microtiter assay	Botryotinia fuckeliana	23.0 %
Growth inhibition of Colletotrichum acutatum at < / = 30 uM after 48 to 72 hr by microtiter assay	Colletotrichum acutatum	None
Growth inhibition of Diaporthe ampelina at 30 uM after 120 hr by microtiter assay	Diaporthe ampelina	50.0 %
Growth inhibition of Phomopsis obscurans at 30 uM after 120 hr by microtiter assay	Phomopsis obscurans	26.0 %
Antifungal activity against Colletotrichum gloeosporioides assessed as zone of inhibition at 100 ug/ml after 4 days by TLC bioautographic analysis	Colletotrichum gloeosporioides	9.5 mm
Antifungal activity against Colletotrichum fragariae assessed as zone of inhibition at 50 ug/ml after 4 days by TLC bioautographic analysis	Colletotrichum fragariae	8.5 mm
Antifungal activity against Colletotrichum fragariae assessed as zone of inhibition at 25 ug/ml after 4 days by TLC bioautographic analysis	Colletotrichum fragariae	5.0 mm
Antifungal activity against Colletotrichum fragariae assessed as zone of inhibition at 100 ug/ml after 4 days by TLC bioautographic analysis	Colletotrichum fragariae	9.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL1517738

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).