EcoDrugPlus


Synonyms	4'-Demethyldeoxypodophyllotoxin 4-Demethyl-Deoxypodophyllotoxin
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

4'-Demethyldeoxypodophyllotoxin

4-Demethyl-Deoxypodophyllotoxin

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	RFDMNXDDRXVJTM-RQUSPXKASA-N
Smiles	COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24
InChI	InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1

InChI Key

RFDMNXDDRXVJTM-RQUSPXKASA-N

Smiles

COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24

InChI

InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1

Property Name	Value
Molecular Formula	C21H20O7
Molecular Weight	384.38
AlogP	2.98
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	83.45
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H20O7

Molecular Weight

384.38

AlogP

2.98

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

83.45

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

28.0

Resources	Reference
ChEMBL	CHEMBL89905
PubChem	160705
SureChEMBL	SCHEMBL15892698
ZINC	ZINC03782246

Resources

Reference

ChEMBL

PubChem

SureChEMBL

ZINC

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

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Last update: Monday, 3 November 2025

4'-DEMETHYLDEOXYPODOPHYLLOTOXIN

Structure

Physicochemical Descriptors

Cross References