EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	O2S4D7K08Y
EPA CompTox	DTXSID601121235

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

O2S4D7K08Y

EPA CompTox

DTXSID601121235


InChI Key	QXPOWGXRDUFAQW-UHFFFAOYSA-N
Smiles	CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
InChI	InChI=1/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3

InChI Key

QXPOWGXRDUFAQW-UHFFFAOYSA-N

Smiles

CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O

InChI

InChI=1/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3

Property Name	Value
Molecular Formula	C26H38O4
Molecular Weight	414.28
AlogP	6.86
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	74.6
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H38O4

Molecular Weight

414.28

AlogP

6.86

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

74.6

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	28374-71-2
NORMAN SUSDAT
FDA SRS	O2S4D7K08Y
PubChem	9909740
ChemSpider	67868859.0

Resources

Reference

CAS NUMBER

28374-71-2

NORMAN SUSDAT

FDA SRS

O2S4D7K08Y

PubChem

9909740

ChemSpider

67868859.0

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

ADLUPULONE

Structure

Physicochemical Descriptors

Cross References