EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2B668TJX8E
EPA CompTox	DTXSID5023586

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2B668TJX8E

EPA CompTox

DTXSID5023586


InChI Key	GFWRVVCDTLRWPK-KPKJPENVSA-N
Smiles	CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
InChI	InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+

InChI Key

GFWRVVCDTLRWPK-KPKJPENVSA-N

Smiles

CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1

InChI

InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+

Property Name	Value
Molecular Formula	C27H30O6
Molecular Weight	450.2
AlogP	5.74
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	82.06
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H30O6

Molecular Weight

450.2

AlogP

5.74

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

82.06

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	64506-49-6
NORMAN SUSDAT
FDA SRS	2B668TJX8E
PubChem	5282219

Resources

Reference

CAS NUMBER

64506-49-6

NORMAN SUSDAT

FDA SRS

2B668TJX8E

PubChem

5282219

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

SOFALCONE

Structure

Physicochemical Descriptors

Cross References