EcoDrugPlus


Molecule Category	Free-form
UNII	S2XU9K448U
EPA CompTox	DTXSID4051586
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 ...

Molecule Category

Free-form

UNII

EPA CompTox

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	NVEQFIOZRFFVFW-RGCMKSIDSA-N
Smiles	CC1(C)C[C@H]2[C@H]1CC[C@@]3(C)O[C@@H]3CCC2=C
InChI	InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1

InChI Key

NVEQFIOZRFFVFW-RGCMKSIDSA-N

Smiles

CC1(C)C[C@H]2[C@H]1CC[C@@]3(C)O[C@@H]3CCC2=C

InChI

InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1

Property Name	Value
Molecular Formula	C15H24O
Molecular Weight	220.35
AlogP	3.52
Hydrogen Bond Acceptor	1.0
Polar Surface Area	12.53
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H24O

Molecular Weight

220.35

AlogP

3.52

Hydrogen Bond Acceptor

1.0

Polar Surface Area

12.53

Heavy Atoms

16.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Oryctolagus cuniculus	-	-	-	-	31.6
Rattus norvegicus	-	1.36-34.4	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Oryctolagus cuniculus

31.6

Rattus norvegicus

1.36-34.4

Resources	Reference
CAS NUMBER	1139-30-6
ChEMBL	CHEMBL508894
FDA SRS	S2XU9K448U
PubChem	1742210
SureChEMBL	SCHEMBL127077
ZINC	ZINC02083320

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

(-)-CARYOPHYLLENE OXIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References