EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID601151933

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID601151933


InChI Key	DAWIIFABKVMRDV-NJDAHSKKSA-N
Smiles	CC(=O)[C@]12CCCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC
InChI	InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,19,22H,5,8-12H2,1-2H3/t19-,20-,21-/m1/s1

InChI Key

DAWIIFABKVMRDV-NJDAHSKKSA-N

Smiles

CC(=O)[C@]12CCCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC

InChI

InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,19,22H,5,8-12H2,1-2H3/t19-,20-,21-/m1/s1

Property Name	Value
Molecular Formula	C21H24N2O3
Molecular Weight	352.18
AlogP	2.62
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	58.64
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H24N2O3

Molecular Weight

352.18

AlogP

2.62

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

58.64

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	15622-69-2
NORMAN SUSDAT
PubChem	11121714
ChemSpider	9296843.0

Resources

Reference

CAS NUMBER

15622-69-2

NORMAN SUSDAT

PubChem

11121714

ChemSpider

9296843.0

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

ASPIDOSPERMIDINE-3-CARBOXYLIC ACID, 2,3-DIDEHYDRO-20-OXO-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References