EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID50332025

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID50332025


InChI Key	UVGUDMTZIJXYDY-XSWJKVCQSA-N
Smiles	C[C@H](N)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(CC[C@H](N(C)C)C4(C)C)=CC3=CC[C@]12C
InChI	InChI=1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/t17-,20+,21+,22+,23-,25+,26-/m0/s1

InChI Key

UVGUDMTZIJXYDY-XSWJKVCQSA-N

Smiles

C[C@H](N)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(CC[C@H](N(C)C)C4(C)C)=CC3=CC[C@]12C

InChI

InChI=1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/t17-,20+,21+,22+,23-,25+,26-/m0/s1

Property Name	Value
Molecular Formula	C26H44N2
Molecular Weight	384.35
AlogP	5.79
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.26
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C26H44N2

Molecular Weight

384.35

AlogP

5.79

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

29.26

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	14317-17-0
NORMAN SUSDAT
PubChem	442970
ChemSpider	391273.0

Resources

Reference

CAS NUMBER

14317-17-0

NORMAN SUSDAT

PubChem

442970

ChemSpider

391273.0

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

BUXAMINE E

Structure

Physicochemical Descriptors

Cross References