EcoDrugPlus


Synonyms	4'-Demethyl-Epipodophyllotoxin 4'-Demethylepipodophyllotoxin
Molecule Category	Free-form
UNII	X0S6I23X6L
EPA CompTox	DTXSID7048742
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'-Demethyl-Epipodophyllotoxin

4'-Demethylepipodophyllotoxin

Molecule Category

Free-form

UNII

X0S6I23X6L

EPA CompTox

DTXSID7048742

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	YVCVYCSAAZQOJI-JHQYFNNDSA-N
Smiles	COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O)c4cc5OCOc5cc24
InChI	InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1

InChI Key

YVCVYCSAAZQOJI-JHQYFNNDSA-N

Smiles

COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O)c4cc5OCOc5cc24

InChI

InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1

Property Name	Value
Molecular Formula	C21H20O8
Molecular Weight	400.38
AlogP	1.89
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	103.68
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H20O8

Molecular Weight

400.38

AlogP

1.89

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

103.68

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	6559-91-7
ChEMBL	CHEMBL31929
FDA SRS	X0S6I23X6L
PubChem	122797
SureChEMBL	SCHEMBL9885196
ZINC	ZINC05670074

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

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'-DEMETHYLEPIPODOPHYLLOTOXIN

Structure

Physicochemical Descriptors

Cross References