EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	U02803H7OJ
EPA CompTox	DTXSID80225057

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

U02803H7OJ

EPA CompTox

DTXSID80225057


InChI Key	HDSXDWASQCHADG-HNNXBMFYSA-N
Smiles	COC1=C(OC)C(OC)=C2C(CC[C@H](NC=O)C3=CC(=O)C(OC)=CC=C23)=C1
InChI	InChI=1S/C21H23NO6/c1-25-17-8-6-13-14(10-16(17)24)15(22-11-23)7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1

InChI Key

HDSXDWASQCHADG-HNNXBMFYSA-N

Smiles

COC1=C(OC)C(OC)=C2C(CC[C@H](NC=O)C3=CC(=O)C(OC)=CC=C23)=C1

InChI

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

Property Name	Value
Molecular Formula	C21H23NO6
Molecular Weight	385.15
AlogP	3.32
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	86.58
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H23NO6

Molecular Weight

385.15

AlogP

3.32

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

86.58

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	7411-12-3
NORMAN SUSDAT
FDA SRS	U02803H7OJ
PubChem	23890
ChemSpider	22335.0

Resources

Reference

CAS NUMBER

7411-12-3

NORMAN SUSDAT

FDA SRS

U02803H7OJ

PubChem

23890

ChemSpider

22335.0

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

N-DEACETYL-N-FORMYLCOLCHICINE

Structure

Physicochemical Descriptors

Cross References