EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PQ3P6082I5

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PQ3P6082I5


InChI Key	FEYLEYUKAADMSB-UHFFFAOYSA-N
Smiles	CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)C(=C(/O)NCN5CCN(CCO)CC5)C1=O
InChI	InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,20-22,34-35,41-42H,7-14H2,1-3H3,(H,30,40)

InChI Key

FEYLEYUKAADMSB-UHFFFAOYSA-N

Smiles

CN(C)C1C2CC3C(=C(O)c4c(O)cccc4C3(C)O)C(=O)C2(O)C(=O)C(=C(/O)NCN5CCN(CCO)CC5)C1=O

InChI

InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,20-22,34-35,41-42H,7-14H2,1-3H3,(H,30,40)

Property Name	Value
Molecular Formula	C29H38N4O9
Molecular Weight	586.26
AlogP	-1.43
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	191.51
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C29H38N4O9

Molecular Weight

586.26

AlogP

-1.43

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

191.51

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	1110-80-1
NORMAN SUSDAT
FDA SRS	PQ3P6082I5

Resources

Reference

CAS NUMBER

1110-80-1

NORMAN SUSDAT

FDA SRS

PQ3P6082I5

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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