EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D26ZN076H1

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D26ZN076H1


InChI Key	CUADMYMMZWFUCY-FQEVSTJZSA-N
Smiles	COc1ccc(OC(=O)N(CC(O)=O)[C@@H](C)c2ccc(OCCc3nc(oc3C)c4ccccc4)cc2)cc1
InChI	InChI=1S/C30H30N2O7/c1-20(32(19-28(33)34)30(35)39-26-15-13-24(36-3)14-16-26)22-9-11-25(12-10-22)37-18-17-27-21(2)38-29(31-27)23-7-5-4-6-8-23/h4-16,20H,17-19H2,1-3H3,(H,33,34)/t20-/m0/s1

InChI Key

CUADMYMMZWFUCY-FQEVSTJZSA-N

Smiles

COc1ccc(OC(=O)N(CC(O)=O)[C@@H](C)c2ccc(OCCc3nc(oc3C)c4ccccc4)cc2)cc1

InChI

InChI=1S/C30H30N2O7/c1-20(32(19-28(33)34)30(35)39-26-15-13-24(36-3)14-16-26)22-9-11-25(12-10-22)37-18-17-27-21(2)38-29(31-27)23-7-5-4-6-8-23/h4-16,20H,17-19H2,1-3H3,(H,33,34)/t20-/m0/s1

Property Name	Value
Molecular Formula	C30H30N2O7
Molecular Weight	530.21
AlogP	5.93
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	111.33
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C30H30N2O7

Molecular Weight

530.21

AlogP

5.93

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

111.33

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	331744-64-0
NORMAN SUSDAT
FDA SRS	D26ZN076H1

Resources

Reference

CAS NUMBER

331744-64-0

NORMAN SUSDAT

FDA SRS

D26ZN076H1

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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