EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U395ERO49H
EPA CompTox	DTXSID301031257

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U395ERO49H

EPA CompTox

DTXSID301031257


InChI Key	VMDWTZZCNDEKIO-CBNJBKGYSA-N
Smiles	C[C@@H]1O[C@H](C[C@@H]([C@@H]1O[S](C)(=O)=O)N2CC2)O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6ccccc6C(=O)c5c(O)c34)C(C)=O
InChI	InChI=1S/C29H31NO11S/c1-13-28(41-42(3,37)38)18(30-8-9-30)10-20(39-13)40-19-12-29(36,14(2)31)11-17-21(19)27(35)23-22(26(17)34)24(32)15-6-4-5-7-16(15)25(23)33/h4-7,13,18-20,28,34-36H,8-12H2,1-3H3/t13-,18-,19-,20-,28+,29-/m0/s1

InChI Key

VMDWTZZCNDEKIO-CBNJBKGYSA-N

Smiles

C[C@@H]1O[C@H](C[C@@H]([C@@H]1O[S](C)(=O)=O)N2CC2)O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6ccccc6C(=O)c5c(O)c34)C(C)=O

InChI

InChI=1S/C29H31NO11S/c1-13-28(41-42(3,37)38)18(30-8-9-30)10-20(39-13)40-19-12-29(36,14(2)31)11-17-21(19)27(35)23-22(26(17)34)24(32)15-6-4-5-7-16(15)25(23)33/h4-7,13,18-20,28,34-36H,8-12H2,1-3H3/t13-,18-,19-,20-,28+,29-/m0/s1

Property Name	Value
Molecular Formula	C29H31N1O11S1
Molecular Weight	601.16
AlogP	1.36
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	176.74
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C29H31N1O11S1

Molecular Weight

601.16

AlogP

1.36

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

176.74

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	171047-47-5
NORMAN SUSDAT
FDA SRS	U395ERO49H

Resources

Reference

CAS NUMBER

171047-47-5

NORMAN SUSDAT

FDA SRS

U395ERO49H

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

LADIRUBICIN

Structure

Physicochemical Descriptors

Cross References