EcoDrugPlus


Synonyms	Dehydropodophyllotoxin
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 ...

Synonyms

Dehydropodophyllotoxin

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	HSSDVCMYTACNSM-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1OC)c2c3C(=O)OCc3c(O)c4cc5OCOc5cc24
InChI	InChI=1S/C22H18O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,23H,8-9H2,1-3H3

InChI Key

HSSDVCMYTACNSM-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1OC)c2c3C(=O)OCc3c(O)c4cc5OCOc5cc24

InChI

InChI=1S/C22H18O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,23H,8-9H2,1-3H3

Property Name	Value
Molecular Formula	C22H18O8
Molecular Weight	410.37
AlogP	3.34
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	92.68
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H18O8

Molecular Weight

410.37

AlogP

3.34

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

92.68

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

30.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	29100-240000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

29100-240000

Resources	Reference
ChEMBL	CHEMBL487214
PubChem	5316463

Resources

Reference

ChEMBL

CHEMBL487214

PubChem

5316463

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

DEHYDROPODOPHYLLOTOXIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References