EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	C939KS8QEL
EPA CompTox	DTXSID30223604

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

C939KS8QEL

EPA CompTox

DTXSID30223604


InChI Key	JRRUSQGIRBEMRN-HNNXBMFYSA-N
Smiles	COC1=C(O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC
InChI	InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1

InChI Key

JRRUSQGIRBEMRN-HNNXBMFYSA-N

Smiles

COC1=C(O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC

InChI

InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1

Property Name	Value
Molecular Formula	C21H23NO6
Molecular Weight	385.15
AlogP	3.41
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	97.58
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H23NO6

Molecular Weight

385.15

AlogP

3.41

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

97.58

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	7336-33-6
NORMAN SUSDAT
FDA SRS	C939KS8QEL
PubChem	299664
ChemSpider	264748.0

Resources

Reference

CAS NUMBER

7336-33-6

NORMAN SUSDAT

FDA SRS

C939KS8QEL

PubChem

299664

ChemSpider

264748.0

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

3-DESMETHYLCOLCHICINE

Structure

Physicochemical Descriptors

Cross References