EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	7HFR949XW9
EPA CompTox	DTXSID90878659

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

7HFR949XW9

EPA CompTox

DTXSID90878659


InChI Key	HNAIAJNEQWTLNE-UHFFFAOYSA-N
Smiles	CCCC(=O)C1=C(O)C(C)=C(O)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)=C1O
InChI	InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-29,31-32H,6-10H2,1-5H3

InChI Key

HNAIAJNEQWTLNE-UHFFFAOYSA-N

Smiles

CCCC(=O)C1=C(O)C(C)=C(O)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)=C1O

InChI

InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-29,31-32H,6-10H2,1-5H3

Property Name	Value
Molecular Formula	C24H30O8
Molecular Weight	446.19
AlogP	4.24
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	152.36
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C24H30O8

Molecular Weight

446.19

AlogP

4.24

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

152.36

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	114-42-1
NORMAN SUSDAT
FDA SRS	7HFR949XW9
PubChem	8237
ChemSpider	7942.0

Resources

Reference

CAS NUMBER

114-42-1

NORMAN SUSDAT

FDA SRS

7HFR949XW9

PubChem

8237

ChemSpider

7942.0

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

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