EcoDrugPlus


Keyword(s):	Natural Toxins ; Indoor Environment Substances
Molecule Category	Free-form
UNII	W7801OHM8B
EPA CompTox	DTXSID701018960

Keyword(s):

Natural Toxins ; Indoor Environment Substances

Molecule Category

Free-form

UNII

W7801OHM8B

EPA CompTox

DTXSID701018960


InChI Key	JVKYZPBMZPJNAJ-OQFNDJACSA-N
Smiles	CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C
InChI	InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1

InChI Key

JVKYZPBMZPJNAJ-OQFNDJACSA-N

Smiles

CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C

InChI

InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1

Property Name	Value
Molecular Formula	C27H43N1O1
Molecular Weight	397.33
AlogP	5.66
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	23.47
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C27H43N1O1

Molecular Weight

397.33

AlogP

5.66

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

23.47

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	80-78-4
NORMAN SUSDAT
FDA SRS	W7801OHM8B
PubChem	65727
ChemSpider	59150.0

Resources

Reference

CAS NUMBER

80-78-4

NORMAN SUSDAT

FDA SRS

W7801OHM8B

PubChem

65727

ChemSpider

59150.0

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

SOLANIDINE

Structure

Physicochemical Descriptors

Cross References