EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID80183168

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID80183168


InChI Key	JFLTVMWSBAMWAW-UTKZUKDTSA-N
Smiles	CC[C@@]12CCCN(C1)CCC1=C(NC3=CC=CC=C13)[C@@H](C2)C(=O)OC
InChI	InChI=1S/C21H28N2O2/c1-3-21-10-6-11-23(14-21)12-9-16-15-7-4-5-8-18(15)22-19(16)17(13-21)20(24)25-2/h4-5,7-8,17,22H,3,6,9-14H2,1-2H3/t17-,21+/m1/s1

InChI Key

JFLTVMWSBAMWAW-UTKZUKDTSA-N

Smiles

CC[C@@]12CCCN(C1)CCC1=C(NC3=CC=CC=C13)[C@@H](C2)C(=O)OC

InChI

InChI=1S/C21H28N2O2/c1-3-21-10-6-11-23(14-21)12-9-16-15-7-4-5-8-18(15)22-19(16)17(13-21)20(24)25-2/h4-5,7-8,17,22H,3,6,9-14H2,1-2H3/t17-,21+/m1/s1

Property Name	Value
Molecular Formula	C21H28N2O2
Molecular Weight	340.22
AlogP	3.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	45.33
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H28N2O2

Molecular Weight

340.22

AlogP

3.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

45.33

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	2896-91-5
NORMAN SUSDAT
PubChem	12444819
ChemSpider	58820227.0

Resources

Reference

CAS NUMBER

2896-91-5

NORMAN SUSDAT

PubChem

12444819

ChemSpider

58820227.0

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

2H-3,7-METHANOAZACYCLOUNDECINO(5,4-B)INDOLE-9-CARBOXYLIC ACID, 7-ETHYL-1,4,5,6,7,8,9,10-OCTAHYDRO-, METHYL ESTER, (7S-(7R,9S))- ((+)-VINCADINE)

Structure

Physicochemical Descriptors

Cross References

2H-3,7-METHANOAZACYCLOUNDECINO(5,4-B)INDOLE-9-CARBOXYLIC ACID, 7-ETHYL-1,4,5,6,7,8,9,10-OCTAHYDRO-, METHYL ESTER, (7S-(7R*,9S*))- ((+)-VINCADINE)

Structure

Physicochemical Descriptors

Cross References

2H-3,7-METHANOAZACYCLOUNDECINO(5,4-B)INDOLE-9-CARBOXYLIC ACID, 7-ETHYL-1,4,5,6,7,8,9,10-OCTAHYDRO-, METHYL ESTER, (7S-(7R,9S))- ((+)-VINCADINE)