EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	36OOQ86QM1
EPA CompTox	DTXSID90897163

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

36OOQ86QM1

EPA CompTox

DTXSID90897163


InChI Key	APSUXPSYBJVPPS-YAUKWVCOSA-N
Smiles	OC1=CC=C2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](OC1=C24)C1=C(C[C@@]35O)C2=C(N1)[C@@H]1OC3=C4C(C[C@H]5N(CC6CC6)CC[C@@]14[C@@]5(O)C2)=CC=C3O
InChI	InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1

InChI Key

APSUXPSYBJVPPS-YAUKWVCOSA-N

Smiles

OC1=CC=C2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](OC1=C24)C1=C(C[C@@]35O)C2=C(N1)[C@@H]1OC3=C4C(C[C@H]5N(CC6CC6)CC[C@@]14[C@@]5(O)C2)=CC=C3O

InChI

InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1

Property Name	Value
Molecular Formula	C40H43N3O6
Molecular Weight	661.32
AlogP	3.82
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	121.65
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C40H43N3O6

Molecular Weight

661.32

AlogP

3.82

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

121.65

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	105618-26-6
NORMAN SUSDAT
FDA SRS	36OOQ86QM1

Resources

Reference

CAS NUMBER

105618-26-6

NORMAN SUSDAT

FDA SRS

36OOQ86QM1

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

NORBINALTORPHIMINE

Structure

Physicochemical Descriptors

Cross References