EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID10332026

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID10332026


InChI Key	IDOHCEDWHOEHNL-ZUDQDPCPSA-N
Smiles	CN[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C
InChI	InChI=1S/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1

InChI Key

IDOHCEDWHOEHNL-ZUDQDPCPSA-N

Smiles

CN[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C

InChI

InChI=1S/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1

Property Name	Value
Molecular Formula	C27H48N2O
Molecular Weight	416.38
AlogP	4.93
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	35.5
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C27H48N2O

Molecular Weight

416.38

AlogP

4.93

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

35.5

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	30276-35-8
NORMAN SUSDAT
PubChem	442973
ChemSpider	391276.0

Resources

Reference

CAS NUMBER

30276-35-8

NORMAN SUSDAT

PubChem

442973

ChemSpider

391276.0

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

CYCLOVIROBUXINE C

Structure

Physicochemical Descriptors

Cross References