EcoDrugPlus


Molecule Category	Free-form
UNII	7QWM220FJH
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

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	YYGNTYWPHWGJRM-AAJYLUCBSA-N
Smiles	CC(=CCC\C(=C\CC\C(=C\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)C
InChI	InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+

InChI Key

YYGNTYWPHWGJRM-AAJYLUCBSA-N

Smiles

CC(=CCC\C(=C\CC\C(=C\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)C

InChI

InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+

Property Name	Value
Molecular Formula	C30H50
Molecular Weight	410.72
AlogP	11.33
Number of Rotational Bond	15.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C30H50

Molecular Weight

410.72

AlogP

11.33

Number of Rotational Bond

15.0

Heavy Atoms

30.0

Resources	Reference
ChEMBL	CHEMBL458402
FDA SRS	7QWM220FJH
PDB	SQL
PubChem	638072
SureChEMBL	SCHEMBL15403

Resources

Reference

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

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

SQUALENE

Structure

Physicochemical Descriptors

Cross References