EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	2J09Y26C6I
EPA CompTox	DTXSID90230056

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

2J09Y26C6I

EPA CompTox

DTXSID90230056


InChI Key	XLMJRFCCCWFQRE-SJRQCXNHSA-N
Smiles	CC(C)[C@@]1(NC(=O)[C@H]2CN(C)[C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)CN2C1=O
InChI	InChI=1S/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1

InChI Key

XLMJRFCCCWFQRE-SJRQCXNHSA-N

Smiles

CC(C)[C@@]1(NC(=O)[C@H]2CN(C)[C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)CN2C1=O

InChI

InChI=1S/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1

Property Name	Value
Molecular Formula	C28H33N5O5
Molecular Weight	519.25
AlogP	1.86
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	121.7
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C28H33N5O5

Molecular Weight

519.25

AlogP

1.86

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

121.7

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	8006-25-5
NORMAN SUSDAT
FDA SRS	2J09Y26C6I

Resources

Reference

CAS NUMBER

8006-25-5

NORMAN SUSDAT

FDA SRS

2J09Y26C6I

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...

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Last update: Monday, 3 November 2025

ERGOTOXINE

Structure

Physicochemical Descriptors

Cross References