EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	80I4ZM847Y
EPA CompTox	DTXSID401315426

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

80I4ZM847Y

EPA CompTox

DTXSID401315426


InChI Key	SEEZIOZEUUMJME-FOWTUZBSSA-N
Smiles	CCCCCC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)CCC=C(C)C)O
InChI	InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+

InChI Key

SEEZIOZEUUMJME-FOWTUZBSSA-N

Smiles

CCCCCC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)CCC=C(C)C)O

InChI

InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+

Property Name	Value
Molecular Formula	C22H32O4
Molecular Weight	360.23
AlogP	5.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	77.76
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H32O4

Molecular Weight

360.23

AlogP

5.76

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

77.76

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	25555-57-1
NORMAN SUSDAT
FDA SRS	80I4ZM847Y
PubChem	6449999
ChemSpider	4952655.0

Resources

Reference

CAS NUMBER

25555-57-1

NORMAN SUSDAT

FDA SRS

80I4ZM847Y

PubChem

6449999

ChemSpider

4952655.0

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

CANNABIGEROLIC ACID

Structure

Physicochemical Descriptors

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