EcoDrugPlus


Synonyms	Clovanediol
Molecule Category	Free-form
UNII	3813SSB4ES
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 ...

Synonyms

Clovanediol

Molecule Category

Free-form

UNII

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 ...


InChI Key	BWXJQHJHGMZLBT-XXUMUBMXSA-N
Smiles	CC1(C)C[C@H](O)[C@]23CC[C@@H](O)[C@@](C)(CC[C@@H]12)C3
InChI	InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14-,15-/m0/s1

InChI Key

BWXJQHJHGMZLBT-XXUMUBMXSA-N

Smiles

CC1(C)C[C@H](O)[C@]23CC[C@@H](O)[C@@](C)(CC[C@@H]12)C3

InChI

InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14-,15-/m0/s1

Property Name	Value
Molecular Formula	C15H26O2
Molecular Weight	238.37
AlogP	2.33
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	40.46
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H26O2

Molecular Weight

238.37

AlogP

2.33

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

40.46

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

17.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Botryotinia fuckeliana	-	-	-	-	36-63

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Botryotinia fuckeliana

36-63

Resources	Reference
ChEMBL	CHEMBL504604
FDA SRS	3813SSB4ES

Resources

Reference

ChEMBL

CHEMBL504604

FDA SRS

3813SSB4ES

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CLOVANEDIOL

Structure

Physicochemical Descriptors

Pharmacology

Cross References