EcoDrugPlus


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

Keyword(s):

Natural Toxins

Molecule Category

Free-form


InChI Key	RPNUGHPOPSPHKR-XMSHHSNWSA-N
Smiles	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)N(C1)C
InChI	InChI=1S/C28H45NO2/c1-17-8-13-28(29(5)16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25,30H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24+,25+,26+,27+,28-/m1/s1

InChI Key

RPNUGHPOPSPHKR-XMSHHSNWSA-N

Smiles

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)N(C1)C

InChI

InChI=1S/C28H45NO2/c1-17-8-13-28(29(5)16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25,30H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24+,25+,26+,27+,28-/m1/s1

Property Name	Value
Molecular Formula	C28H45NO2
Molecular Weight	427.35
AlogP	5.63
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	32.7
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C28H45NO2

Molecular Weight

427.35

AlogP

5.63

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

32.7

Heavy Atoms

31.0

Resources	Reference
NORMAN SUSDAT
PubChem	21573751
ChemSpider	10181205.0

Resources

Reference

NORMAN SUSDAT

PubChem

21573751

ChemSpider

10181205.0

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...

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Last update: Monday, 3 November 2025

N-METHYLSOLASODINE

Structure

Physicochemical Descriptors

Cross References