EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V7O172Q572
EPA CompTox	DTXSID80176873

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V7O172Q572

EPA CompTox

DTXSID80176873


InChI Key	SZUQJDJBJHBVBO-CTTKVJGISA-N
Smiles	CN1C[C@@H](C=C2[C@H]1Cc3cn(C)c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O
InChI	InChI=1S/C34H37N5O5/c1-33(32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,43)44-33)35-30(40)22-16-24-23-11-7-12-25-29(23)21(18-36(25)2)17-26(24)37(3)19-22/h4-7,9-12,16,18,22,26-28,43H,8,13-15,17,19H2,1-3H3,(H,35,40)/t22-,26-,27+,28+,33-,34+/m1/s1

InChI Key

SZUQJDJBJHBVBO-CTTKVJGISA-N

Smiles

CN1C[C@@H](C=C2[C@H]1Cc3cn(C)c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O

InChI

InChI=1S/C34H37N5O5/c1-33(32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,43)44-33)35-30(40)22-16-24-23-11-7-12-25-29(23)21(18-36(25)2)17-26(24)37(3)19-22/h4-7,9-12,16,18,22,26-28,43H,8,13-15,17,19H2,1-3H3,(H,35,40)/t22-,26-,27+,28+,33-,34+/m1/s1

Property Name	Value
Molecular Formula	C34H37N5O5
Molecular Weight	595.28
AlogP	2.84
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	110.84
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C34H37N5O5

Molecular Weight

595.28

AlogP

2.84

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

110.84

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	22336-84-1
NORMAN SUSDAT
FDA SRS	V7O172Q572

Resources

Reference

CAS NUMBER

22336-84-1

NORMAN SUSDAT

FDA SRS

V7O172Q572

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

1-METHYLERGOTAMINE

Structure

Physicochemical Descriptors

Cross References