EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	0F35AOI227
EPA CompTox	DTXSID80197245

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

0F35AOI227

EPA CompTox

DTXSID80197245


InChI Key	YJGVMLPVUAXIQN-HAEOHBJNSA-N
Smiles	COc1cc(cc(OC)c1OC)[C@H]1[C@H]2[C@H](COC2=O)[C@@H](O)c2cc3OCOc3cc12
InChI	InChI=1S/C22H22O8/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/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1

InChI Key

YJGVMLPVUAXIQN-HAEOHBJNSA-N

Smiles

COc1cc(cc(OC)c1OC)[C@H]1[C@H]2[C@H](COC2=O)[C@@H](O)c2cc3OCOc3cc12

InChI

InChI=1S/C22H22O8/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/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1

Property Name	Value
Molecular Formula	C22H22O8
Molecular Weight	414.13
AlogP	2.41
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	92.68
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H22O8

Molecular Weight

414.13

AlogP

2.41

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

92.68

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	477-47-4
NORMAN SUSDAT
FDA SRS	0F35AOI227
PubChem	72435
ChemSpider	65362.0

Resources

Reference

CAS NUMBER

477-47-4

NORMAN SUSDAT

FDA SRS

0F35AOI227

PubChem

72435

ChemSpider

65362.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PICROPODOPHYLLIN

Structure

Physicochemical Descriptors

Cross References