EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	KX95B6688Y
EPA CompTox	DTXSID50988667

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

KX95B6688Y

EPA CompTox

DTXSID50988667


InChI Key	JEKMKNDURXDJAD-JUKDXYPLSA-N
Smiles	CC12C=CC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3
InChI	InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15?,17?,18-,19+,20+/m1/s1

InChI Key

JEKMKNDURXDJAD-JUKDXYPLSA-N

Smiles

CC12C=CC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3

InChI

InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15?,17?,18-,19+,20+/m1/s1

Property Name	Value
Molecular Formula	C20H26O3
Molecular Weight	314.19
AlogP	3.72
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	53.6
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H26O3

Molecular Weight

314.19

AlogP

3.72

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

53.6

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	6894-43-5
NORMAN SUSDAT
FDA SRS	KX95B6688Y
PubChem	15940202
ChemSpider	102755.0

Resources

Reference

CAS NUMBER

6894-43-5

NORMAN SUSDAT

FDA SRS

KX95B6688Y

PubChem

15940202

ChemSpider

102755.0

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

KAHWEOL

Structure

Physicochemical Descriptors

Cross References