EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	0421AQV5W3
EPA CompTox	DTXSID401018404

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

0421AQV5W3

EPA CompTox

DTXSID401018404


InChI Key	YILKZADAWNUTTB-QLWRWLBVSA-N
Smiles	C/C=C1/CN2CC[C@@]34C5=C(C=CC(=C5)O)N([C@@]36[C@@H]2C[C@H]1[C@@]4(CO6)C(=O)OC)C
InChI	InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/b13-4-/t15-,18-,20-,21-,22+/m0/s1

InChI Key

YILKZADAWNUTTB-QLWRWLBVSA-N

Smiles

C/C=C1/CN2CC[C@@]34C5=C(C=CC(=C5)O)N([C@@]36[C@@H]2C[C@H]1[C@@]4(CO6)C(=O)OC)C

InChI

InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/b13-4-/t15-,18-,20-,21-,22+/m0/s1

Property Name	Value
Molecular Formula	C22H26N2O4
Molecular Weight	382.19
AlogP	2.02
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	62.24
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H26N2O4

Molecular Weight

382.19

AlogP

2.02

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

62.24

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	3512-87-6
NORMAN SUSDAT
FDA SRS	0421AQV5W3
PubChem	13491909
ChemSpider	24702943.0

Resources

Reference

CAS NUMBER

3512-87-6

NORMAN SUSDAT

FDA SRS

0421AQV5W3

PubChem

13491909

ChemSpider

24702943.0

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

AKUAMMINE

Structure

Physicochemical Descriptors

Cross References