EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PPG46JF0EG
EPA CompTox	DTXSID9023629

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PPG46JF0EG

EPA CompTox

DTXSID9023629


InChI Key	ZCDNRPPFBQDQHR-SSYATKPKSA-N
Smiles	CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]1C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC
InChI	InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28?,29+,32?/m1/s1

InChI Key

ZCDNRPPFBQDQHR-SSYATKPKSA-N

Smiles

CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]1C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC

InChI

InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28?,29+,32?/m1/s1

Property Name	Value
Molecular Formula	C35H42N2O11
Molecular Weight	666.28
AlogP	4.7
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	144.08
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C35H42N2O11

Molecular Weight

666.28

AlogP

4.7

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

144.08

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	84-36-6
NORMAN SUSDAT
FDA SRS	PPG46JF0EG
PubChem	6769
ChemSpider	6511.0

Resources

Reference

CAS NUMBER

84-36-6

NORMAN SUSDAT

FDA SRS

PPG46JF0EG

PubChem

6769

ChemSpider

6511.0

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

SYROSINGOPINE

Structure

Physicochemical Descriptors

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