EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	24ETH7DXT4
EPA CompTox	DTXSID401032208

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

24ETH7DXT4

EPA CompTox

DTXSID401032208


InChI Key	ZDKMPOJNYNVYLA-PEGGBQQISA-N
Smiles	CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C
InChI	InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1

InChI Key

ZDKMPOJNYNVYLA-PEGGBQQISA-N

Smiles

CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C

InChI

InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1

Property Name	Value
Molecular Formula	C23H30N2O5
Molecular Weight	414.22
AlogP	1.07
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	82.47
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H30N2O5

Molecular Weight

414.22

AlogP

1.07

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

82.47

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	3633-92-9
NORMAN SUSDAT
FDA SRS	24ETH7DXT4
PubChem	260534
ChemSpider	228679.0

Resources

Reference

CAS NUMBER

3633-92-9

NORMAN SUSDAT

FDA SRS

24ETH7DXT4

PubChem

260534

ChemSpider

228679.0

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

DEACETYLVINDOLINE

Structure

Physicochemical Descriptors

Cross References