EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	BYACLYDBJDQHHY-RMKNXTFCSA-N
Smiles	COc1cc(/C=C/C(=O)N2CCN(CC2)CC(O)COc3ccc(C(=O)OCCC(C)C)c4OCCOc34)cc(OC)c1OC
InChI	InChI=1S/C33H44N2O10/c1-22(2)10-15-44-33(38)25-7-8-26(32-30(25)42-16-17-43-32)45-21-24(36)20-34-11-13-35(14-12-34)29(37)9-6-23-18-27(39-3)31(41-5)28(19-23)40-4/h6-9,18-19,22,24,36H,10-17,20-21H2,1-5H3/b9-6+

InChI Key

BYACLYDBJDQHHY-RMKNXTFCSA-N

Smiles

COc1cc(/C=C/C(=O)N2CCN(CC2)CC(O)COc3ccc(C(=O)OCCC(C)C)c4OCCOc34)cc(OC)c1OC

InChI

InChI=1S/C33H44N2O10/c1-22(2)10-15-44-33(38)25-7-8-26(32-30(25)42-16-17-43-32)45-21-24(36)20-34-11-13-35(14-12-34)29(37)9-6-23-18-27(39-3)31(41-5)28(19-23)40-4/h6-9,18-19,22,24,36H,10-17,20-21H2,1-5H3/b9-6+

Property Name	Value
Molecular Formula	C33H44N2O10
Molecular Weight	628.3
AlogP	3.28
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	125.46
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C33H44N2O10

Molecular Weight

628.3

AlogP

3.28

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

125.46

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	85851-95-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

85851-95-2

NORMAN SUSDAT

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-METHYLBUTYL 2,3-DIHYDRO-8-[2-HYDROXY-3-[4-(3',4',5'-TRIMETHOXYCINNAMOYL)-1-PIPERAZINYL]PROPOXY]-1,4-BENZODIOXIN-5-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References