EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	WWQ51S32N8
EPA CompTox	DTXSID00980818

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

WWQ51S32N8

EPA CompTox

DTXSID00980818


InChI Key	ZPTJKUUQUDRHTL-QAQRTNARSA-N
Smiles	C[C@@H]1C[C@]2([C@@H]([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)NC1)O
InChI	InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1

InChI Key

ZPTJKUUQUDRHTL-QAQRTNARSA-N

Smiles

C[C@@H]1C[C@]2([C@@H]([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)NC1)O

InChI

InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1

Property Name	Value
Molecular Formula	C27H46N2O2
Molecular Weight	430.36
AlogP	4.3
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Polar Surface Area	67.51
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H46N2O2

Molecular Weight

430.36

AlogP

4.3

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Polar Surface Area

67.51

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	639-86-1
NORMAN SUSDAT
FDA SRS	WWQ51S32N8
PubChem	73419
ChemSpider	66133.0

Resources

Reference

CAS NUMBER

639-86-1

NORMAN SUSDAT

FDA SRS

WWQ51S32N8

PubChem

73419

ChemSpider

66133.0

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

SOLANOCAPSINE

Structure

Physicochemical Descriptors

Cross References