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	QZBMFHIMCCLLEZ-UHFFFAOYSA-N
Smiles	OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4cccc(c4)C(C5=C(O)c6ccccc6OC5=O)C7=C(O)c8ccccc8OC7=O)C(=O)Oc9ccccc19
InChI	InChI=1S/C44H26O12/c45-37-23-12-1-5-16-27(23)53-41(49)33(37)31(34-38(46)24-13-2-6-17-28(24)54-42(34)50)21-10-9-11-22(20-21)32(35-39(47)25-14-3-7-18-29(25)55-43(35)51)36-40(48)26-15-4-8-19-30(26)56-44(36)52/h1-20,31-32,45-48H

InChI Key

QZBMFHIMCCLLEZ-UHFFFAOYSA-N

Smiles

OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4cccc(c4)C(C5=C(O)c6ccccc6OC5=O)C7=C(O)c8ccccc8OC7=O)C(=O)Oc9ccccc19

InChI

InChI=1S/C44H26O12/c45-37-23-12-1-5-16-27(23)53-41(49)33(37)31(34-38(46)24-13-2-6-17-28(24)54-42(34)50)21-10-9-11-22(20-21)32(35-39(47)25-14-3-7-18-29(25)55-43(35)51)36-40(48)26-15-4-8-19-30(26)56-44(36)52/h1-20,31-32,45-48H

Property Name	Value
Molecular Formula	C44H26O12
Molecular Weight	746.67
AlogP	6.32
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	186.12
Molecular species	ACID
Aromatic Rings	5.0
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C44H26O12

Molecular Weight

746.67

AlogP

6.32

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

186.12

Molecular species

ACID

Aromatic Rings

5.0

Heavy Atoms

56.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Human immunodeficiency virus 1	-	833681184.62	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Human immunodeficiency virus 1

833681184.62

Resources	Reference
ChEMBL	CHEMBL392451
PubChem	54694511

Resources

Reference

ChEMBL

CHEMBL392451

PubChem

54694511

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

3,3',3'',3'''-(1,3-PHENYLENEBIS(METHANETRIYL))TETRAKIS(4-HYDROXY-2H-CHROMEN-2-ONE)

Structure

Physicochemical Descriptors

Pharmacology

Cross References