EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UJ1O5LVT0G

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UJ1O5LVT0G


InChI Key	KUUKBTYSAHIXTN-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1OC)C(=O)OC(CN2CCOCC2)CN3N=Nc4c(OC)c(OC)c(OC)cc4C3=O
InChI	InChI=1S/C27H34N4O10/c1-34-19-11-16(12-20(35-2)23(19)37-4)27(33)41-17(14-30-7-9-40-10-8-30)15-31-26(32)18-13-21(36-3)24(38-5)25(39-6)22(18)28-29-31/h11-13,17H,7-10,14-15H2,1-6H3

InChI Key

KUUKBTYSAHIXTN-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1OC)C(=O)OC(CN2CCOCC2)CN3N=Nc4c(OC)c(OC)c(OC)cc4C3=O

InChI

InChI=1S/C27H34N4O10/c1-34-19-11-16(12-20(35-2)23(19)37-4)27(33)41-17(14-30-7-9-40-10-8-30)15-31-26(32)18-13-21(36-3)24(38-5)25(39-6)22(18)28-29-31/h11-13,17H,7-10,14-15H2,1-6H3

Property Name	Value
Molecular Formula	C27H34N4O10
Molecular Weight	574.23
AlogP	1.4
Hydrogen Bond Acceptor	14.0
Number of Rotational Bond	12.0
Polar Surface Area	141.93
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C27H34N4O10

Molecular Weight

574.23

AlogP

1.4

Hydrogen Bond Acceptor

14.0

Number of Rotational Bond

12.0

Polar Surface Area

141.93

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	30271-85-3
NORMAN SUSDAT
FDA SRS	UJ1O5LVT0G

Resources

Reference

CAS NUMBER

30271-85-3

NORMAN SUSDAT

FDA SRS

UJ1O5LVT0G

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

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