EcoDrugPlus


Molecule Category	Free-form
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

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	NKDGRJNFZYRGMH-MNBJERMJSA-N
Smiles	COc1cc(\C=C\2/Oc3cc(OC(=O)c4ccccc4)cc(OC(=O)c5ccccc5)c3C2=O)cc(OC)c1OCc6ccccc6
InChI	InChI=1S/C38H28O9/c1-42-32-19-25(20-33(43-2)36(32)44-23-24-12-6-3-7-13-24)18-31-35(39)34-29(46-31)21-28(45-37(40)26-14-8-4-9-15-26)22-30(34)47-38(41)27-16-10-5-11-17-27/h3-22H,23H2,1-2H3/b31-18-

InChI Key

NKDGRJNFZYRGMH-MNBJERMJSA-N

Smiles

COc1cc(\C=C\2/Oc3cc(OC(=O)c4ccccc4)cc(OC(=O)c5ccccc5)c3C2=O)cc(OC)c1OCc6ccccc6

InChI

InChI=1S/C38H28O9/c1-42-32-19-25(20-33(43-2)36(32)44-23-24-12-6-3-7-13-24)18-31-35(39)34-29(46-31)21-28(45-37(40)26-14-8-4-9-15-26)22-30(34)47-38(41)27-16-10-5-11-17-27/h3-22H,23H2,1-2H3/b31-18-

Property Name	Value
Molecular Formula	C38H28O9
Molecular Weight	628.62
AlogP	7.53
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	12.0
Polar Surface Area	106.59
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C38H28O9

Molecular Weight

628.62

AlogP

7.53

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

12.0

Polar Surface Area

106.59

Heavy Atoms

47.0

Resources	Reference
ChEMBL	CHEMBL2288396
PubChem	76331112

Resources

Reference

ChEMBL

CHEMBL2288396

PubChem

76331112

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...

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Last update: Monday, 3 November 2025

(Z)-2-[(3,5-DIMETHOXY-4-BENZYLOXYPHENYL)METHYLENE]-4,6-DIBENZOYLOXY-3(2H)-BENZOFURANONE

Structure

Physicochemical Descriptors

Cross References