EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID10420836

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID10420836


InChI Key	XYIQIBWIEGCVQY-RWHUQTJRSA-N
Smiles	CC(C)=CCCC(C)=CCC1=C(O)C2=C(O[C@@H](CC2=O)C2=CC=C(O)C=C2)C=C1O
InChI	InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13,22,26-27,29H,4,6,12,14H2,1-3H3/b16-7+/t22-/m0/s1

InChI Key

XYIQIBWIEGCVQY-RWHUQTJRSA-N

Smiles

CC(C)=CCCC(C)=CCC1=C(O)C2=C(O[C@@H](CC2=O)C2=CC=C(O)C=C2)C=C1O

InChI

InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13,22,26-27,29H,4,6,12,14H2,1-3H3/b16-7+/t22-/m0/s1

Property Name	Value
Molecular Formula	C25H28O5
Molecular Weight	408.19
AlogP	5.75
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	86.99
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C25H28O5

Molecular Weight

408.19

AlogP

5.75

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

86.99

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	97126-57-3
NORMAN SUSDAT
PubChem	5716903
ChemSpider	4653755.0

Resources

Reference

CAS NUMBER

97126-57-3

NORMAN SUSDAT

PubChem

5716903

ChemSpider

4653755.0

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

BONANNIONE A

Structure

Physicochemical Descriptors

Cross References