EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	YR8X7R4H9M
EPA CompTox	DTXSID801336054

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

YR8X7R4H9M

EPA CompTox

DTXSID801336054


InChI Key	CLDVMRAEPFQOSD-SZBATKQJSA-N
Smiles	C/C=C1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=NC6=CC=CC=C56
InChI	InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13?,16-,17-,18?,20+,21?/m0/s1

InChI Key

CLDVMRAEPFQOSD-SZBATKQJSA-N

Smiles

C/C=C1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=NC6=CC=CC=C56

InChI

InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13?,16-,17-,18?,20+,21?/m0/s1

Property Name	Value
Molecular Formula	C21H22N2O2
Molecular Weight	334.17
AlogP	2.99
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	41.9
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H22N2O2

Molecular Weight

334.17

AlogP

2.99

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

41.9

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	34020-07-0
NORMAN SUSDAT
FDA SRS	YR8X7R4H9M
PubChem	5281974
ChemSpider	4445243.0

Resources

Reference

CAS NUMBER

34020-07-0

NORMAN SUSDAT

FDA SRS

YR8X7R4H9M

PubChem

5281974

ChemSpider

4445243.0

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

VINORINE

Structure

Physicochemical Descriptors

Cross References