EcoDrugPlus


Synonyms	Alpha-Humulene
Molecule Category	Free-form
UNII	54W56MD2WD
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

Alpha-Humulene

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	FAMPSKZZVDUYOS-HRGUGZIWSA-N
Smiles	C\C\1=C/CC(C)(C)\C=C\C\C(=C\CC1)\C
InChI	InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+

InChI Key

FAMPSKZZVDUYOS-HRGUGZIWSA-N

Smiles

C\C\1=C/CC(C)(C)\C=C\C\C(=C\CC1)\C

InChI

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

Property Name	Value
Molecular Formula	C15H24
Molecular Weight	204.35
AlogP	5.04
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C15H24

Molecular Weight

204.35

AlogP

5.04

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	6753-98-6
ChEMBL	CHEMBL251280
FDA SRS	54W56MD2WD
PubChem	5281520
SureChEMBL	SCHEMBL106386
ZINC	ZINC30726967

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

ALPHA-HUMULONE

Structure

Physicochemical Descriptors

Cross References