EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID00182193

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID00182193


InChI Key	CSJOUDOXDHMIAH-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)OC)OC
InChI	InChI=1S/C24H22O8/c1-11-7-13(27-3)21(23-19(11)15(29-5)9-17(25)31-23)22-14(28-4)8-12(2)20-16(30-6)10-18(26)32-24(20)22/h7-10H,1-6H3

InChI Key

CSJOUDOXDHMIAH-UHFFFAOYSA-N

Smiles

CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)OC)OC

InChI

InChI=1S/C24H22O8/c1-11-7-13(27-3)21(23-19(11)15(29-5)9-17(25)31-23)22-14(28-4)8-12(2)20-16(30-6)10-18(26)32-24(20)22/h7-10H,1-6H3

Property Name	Value
Molecular Formula	C24H22O8
Molecular Weight	438.13
AlogP	4.22
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	5.0
Polar Surface Area	97.34
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C24H22O8

Molecular Weight

438.13

AlogP

4.22

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

5.0

Polar Surface Area

97.34

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	27909-08-6
NORMAN SUSDAT
PubChem	34059
ChemSpider	31389.0

Resources

Reference

CAS NUMBER

27909-08-6

NORMAN SUSDAT

PubChem

34059

ChemSpider

31389.0

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

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Structure

Physicochemical Descriptors

Cross References