EcoDrugPlus


Synonyms	Caryophyllene Gamma-Caryophyllene
Molecule Category	Free-form
UNII	BHW853AU9H
EPA CompTox	DTXSID8024739
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

Caryophyllene

Gamma-Caryophyllene

Molecule Category

Free-form

UNII

BHW853AU9H

EPA CompTox

DTXSID8024739

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	NPNUFJAVOOONJE-FLFDDASRSA-N
Smiles	C\C\1=C\CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1
InChI	InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1

InChI Key

NPNUFJAVOOONJE-FLFDDASRSA-N

Smiles

C\C\1=C\CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1

InChI

InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1

Property Name	Value
Molecular Formula	C15H24
Molecular Weight	204.35
AlogP	4.75
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C15H24

Molecular Weight

204.35

AlogP

4.75

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	87-44-5
ChEMBL	CHEMBL448700
FDA SRS	BHW853AU9H
PubChem	5281522
SureChEMBL	SCHEMBL310637
ZINC	ZINC30726969

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, 23^rd March 2026

CARYOPHYLLENE

Structure

Physicochemical Descriptors

Cross References