EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	RP83EW60V2
EPA CompTox	DTXSID101046371

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

RP83EW60V2

EPA CompTox

DTXSID101046371


InChI Key	BSNZFQANPMIOIU-WZBMPAQFSA-N
Smiles	C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O)NC
InChI	InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1

InChI Key

BSNZFQANPMIOIU-WZBMPAQFSA-N

Smiles

C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O)NC

InChI

InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1

Property Name	Value
Molecular Formula	C25H42N2O
Molecular Weight	386.33
AlogP	4.12
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	44.29
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C25H42N2O

Molecular Weight

386.33

AlogP

4.12

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

44.29

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	2241-90-9
NORMAN SUSDAT
FDA SRS	RP83EW60V2
PubChem	260437
ChemSpider	228595.0

Resources

Reference

CAS NUMBER

2241-90-9

NORMAN SUSDAT

FDA SRS

RP83EW60V2

PubChem

260437

ChemSpider

228595.0

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

CYCLOBUXINE D

Structure

Physicochemical Descriptors

Cross References