EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3067233

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3067233


InChI Key	VMMFVPSMUQFRIC-FIWAJVDCSA-N
Smiles	CCc1c2[nH]c(C=c3[nH]c(=CC4=NC(=C(CC(=O)O)C5=NC(=C2)C(=C5C(=O)O)C)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3C=C)c1C=O
InChI	InChI=1S/C34H34N4O7/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23/h6,11-14,16,20,35,38H,1,7-10H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)/b23-11?,24-11-,25-12-,26-13?,27-12?,28-13-,32-21?,33-21-/t16-,20-/m0/s1

InChI Key

VMMFVPSMUQFRIC-FIWAJVDCSA-N

Smiles

CCc1c2[nH]c(C=c3[nH]c(=CC4=NC(=C(CC(=O)O)C5=NC(=C2)C(=C5C(=O)O)C)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3C=C)c1C=O

InChI

InChI=1S/C34H34N4O7/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23/h6,11-14,16,20,35,38H,1,7-10H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)/b23-11?,24-11-,25-12-,26-13?,27-12?,28-13-,32-21?,33-21-/t16-,20-/m0/s1

Property Name	Value
Molecular Formula	C34H34N4O7
Molecular Weight	610.24
AlogP	6.17
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	186.33
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C34H34N4O7

Molecular Weight

610.24

AlogP

6.17

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

186.33

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	26677-12-3
NORMAN SUSDAT
PubChem	135456154
ChemSpider	21173116.0

Resources

Reference

CAS NUMBER

26677-12-3

NORMAN SUSDAT

PubChem

135456154

ChemSpider

21173116.0

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...

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Last update: Monday, 3 November 2025

RHODINE G7

Structure

Physicochemical Descriptors

Cross References