EcoDrugPlus


Synonyms	Bo-653
Status
Molecule Category	Free-form
UNII	2VSP9T5LRX
EPA CompTox	DTXSID20166253


InChI Key	AGURKSYKTJQPNA-UHFFFAOYSA-N
Smiles	CCCCCC1(CCCCC)Cc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)O1
InChI	InChI=1S/C26H44O2/c1-9-11-13-15-26(16-14-12-10-2)18-19-21(28-26)17-20(24(3,4)5)23(27)22(19)25(6,7)8/h17,27H,9-16,18H2,1-8H3

Property Name	Value
Molecular Formula	C26H44O2
Molecular Weight	388.64
AlogP	7.82
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	29.46
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	28.0

Resources	Reference
ChEMBL	CHEMBL104186
FDA SRS	2VSP9T5LRX
PubChem	9800472
SureChEMBL	SCHEMBL5055886
ZINC	ZINC000001891924

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

BO-653

Structure

Physicochemical Descriptors

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