EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PP082U6W1L

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PP082U6W1L


InChI Key	BLXZMHNVKCEIJX-PNKAXBHOSA-N
Smiles	CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@@H]2C3CC#C[C@H]4O[C@]4(C#CC3=C[C@H]2OC(=O)c5c(O)ccc6c(C)cc(OC)cc56)[C@H]7COC(=O)O7
InChI	InChI=1S/C35H35NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h8-9,12-14,17,21,24-26,28-31,33,36-39H,6,15H2,1-4H3/t17-,21?,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1

InChI Key

BLXZMHNVKCEIJX-PNKAXBHOSA-N

Smiles

CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@@H]2C3CC#C[C@H]4O[C@]4(C#CC3=C[C@H]2OC(=O)c5c(O)ccc6c(C)cc(OC)cc56)[C@H]7COC(=O)O7

InChI

InChI=1S/C35H35NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h8-9,12-14,17,21,24-26,28-31,33,36-39H,6,15H2,1-4H3/t17-,21?,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1

Property Name	Value
Molecular Formula	C35H35N1O12
Molecular Weight	661.22
AlogP	1.47
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	174.77
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C35H35N1O12

Molecular Weight

661.22

AlogP

1.47

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

174.77

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	9014-02-2
NORMAN SUSDAT
FDA SRS	PP082U6W1L

Resources

Reference

CAS NUMBER

9014-02-2

NORMAN SUSDAT

FDA SRS

PP082U6W1L

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

ZINOSTATIN

Structure

Physicochemical Descriptors

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