EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	6UOP1JUG3A
EPA CompTox	DTXSID40225210

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

6UOP1JUG3A

EPA CompTox

DTXSID40225210


InChI Key	VDHBZYVHRJQOLV-JHKFPADBSA-N
Smiles	C[C@@H]1CC(C)=CC(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23
InChI	InChI=1S/C18H25NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h4,9,12,14,16,22H,5-8,10H2,1-3H3/b11-9+/t12-,14-,16-,18-/m1/s1

InChI Key

VDHBZYVHRJQOLV-JHKFPADBSA-N

Smiles

C[C@@H]1CC(C)=CC(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23

InChI

InChI=1S/C18H25NO5/c1-11-8-12(2)18(3,22)17(21)23-10-13-4-6-19-7-5-14(16(13)19)24-15(20)9-11/h4,9,12,14,16,22H,5-8,10H2,1-3H3/b11-9+/t12-,14-,16-,18-/m1/s1

Property Name	Value
Molecular Formula	C18H25NO5
Molecular Weight	335.17
AlogP	1.19
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Polar Surface Area	76.07
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H25NO5

Molecular Weight

335.17

AlogP

1.19

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Polar Surface Area

76.07

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	74217-57-5
NORMAN SUSDAT
FDA SRS	6UOP1JUG3A
PubChem	6440559
ChemSpider	4944817.0

Resources

Reference

CAS NUMBER

74217-57-5

NORMAN SUSDAT

FDA SRS

6UOP1JUG3A

PubChem

6440559

ChemSpider

4944817.0

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

DORONENINE

Structure

Physicochemical Descriptors

Cross References