EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	T9076AU4K7
EPA CompTox	DTXSID70893269

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

T9076AU4K7

EPA CompTox

DTXSID70893269


InChI Key	KMDKLWZQLMBIBS-HVWSGMRBSA-N
Smiles	CC(C)[C@@H](C(=O)N1[C@H](C(=O)N2CCC[C@@H]2C1=O)CC3=CC=CC=C3)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C
InChI	InChI=1S/C35H39N5O4/c1-20(2)31(35(44)40-29(15-21-9-5-4-6-10-21)33(42)39-14-8-13-27(39)34(40)43)37-32(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-28(25)38(3)19-23/h4-7,9-12,16,18,20,23,27-29,31,36H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28-,29+,31+/m1/s1

InChI Key

KMDKLWZQLMBIBS-HVWSGMRBSA-N

Smiles

CC(C)[C@@H](C(=O)N1[C@H](C(=O)N2CCC[C@@H]2C1=O)CC3=CC=CC=C3)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C

InChI

InChI=1S/C35H39N5O4/c1-20(2)31(35(44)40-29(15-21-9-5-4-6-10-21)33(42)39-14-8-13-27(39)34(40)43)37-32(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-28(25)38(3)19-23/h4-7,9-12,16,18,20,23,27-29,31,36H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28-,29+,31+/m1/s1

Property Name	Value
Molecular Formula	C35H39N5O4
Molecular Weight	593.3
AlogP	3.99
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	109.31
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C35H39N5O4

Molecular Weight

593.3

AlogP

3.99

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

109.31

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	50868-53-6
NORMAN SUSDAT
FDA SRS	T9076AU4K7
PubChem	101428704
ChemSpider	58828136.0

Resources

Reference

CAS NUMBER

50868-53-6

NORMAN SUSDAT

FDA SRS

T9076AU4K7

PubChem

101428704

ChemSpider

58828136.0

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

ERGOCRISTAM

Structure

Physicochemical Descriptors

Cross References