EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	F2299RAQ6Y
EPA CompTox	DTXSID60200105

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

F2299RAQ6Y

EPA CompTox

DTXSID60200105


InChI Key	WOLWLEQYUFDNTA-GFCCVEGCSA-N
Smiles	C[C@@H]1C2=C(CN(C)CCC3=CC4=C(OCO4)C=C3C1=O)C1=C(OCO1)C=C2
InChI	InChI=1S/C21H21NO5/c1-12-14-3-4-17-21(27-11-24-17)16(14)9-22(2)6-5-13-7-18-19(26-10-25-18)8-15(13)20(12)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3/t12-/m1/s1

InChI Key

WOLWLEQYUFDNTA-GFCCVEGCSA-N

Smiles

C[C@@H]1C2=C(CN(C)CCC3=CC4=C(OCO4)C=C3C1=O)C1=C(OCO1)C=C2

InChI

InChI=1S/C21H21NO5/c1-12-14-3-4-17-21(27-11-24-17)16(14)9-22(2)6-5-13-7-18-19(26-10-25-18)8-15(13)20(12)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3/t12-/m1/s1

Property Name	Value
Molecular Formula	C21H21NO5
Molecular Weight	367.14
AlogP	3.12
Hydrogen Bond Acceptor	6.0
Polar Surface Area	57.23
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H21NO5

Molecular Weight

367.14

AlogP

3.12

Hydrogen Bond Acceptor

6.0

Polar Surface Area

57.23

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	521-85-7
NORMAN SUSDAT
FDA SRS	F2299RAQ6Y
PubChem	12304036
ChemSpider	16735751.0

Resources

Reference

CAS NUMBER

521-85-7

NORMAN SUSDAT

FDA SRS

F2299RAQ6Y

PubChem

12304036

ChemSpider

16735751.0

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

CORYCAVAMINE

Structure

Physicochemical Descriptors

Cross References