EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PGP5RZH64G
EPA CompTox	DTXSID801043992

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PGP5RZH64G

EPA CompTox

DTXSID801043992


InChI Key	NTAHMPNXQOYXSX-WKSONYIQSA-N
Smiles	CC[C@H](C(=O)NC/C=C/C=C(C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(C)/C(=O)c2c(ccn(c2=O)C)O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)/C=C/C=CC)(C)C)O)O)O
InChI	InChI=1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10-,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29-,31-,32+,35+,36+,37-,38+,39+,40-,44-/m1/s1

InChI Key

NTAHMPNXQOYXSX-WKSONYIQSA-N

Smiles

CC[C@H](C(=O)NC/C=C/C=C(C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(C)/C(=O)c2c(ccn(c2=O)C)O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)/C=C/C=CC)(C)C)O)O)O

InChI

InChI=1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10-,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29-,31-,32+,35+,36+,37-,38+,39+,40-,44-/m1/s1

Property Name	Value
Molecular Formula	C44H62N2O12
Molecular Weight	810.43
AlogP	3.93
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	17.0
Polar Surface Area	220.73
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C44H62N2O12

Molecular Weight

810.43

AlogP

3.93

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

17.0

Polar Surface Area

220.73

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	12704-90-4
NORMAN SUSDAT
FDA SRS	PGP5RZH64G
ChemSpider	16735686.0

Resources

Reference

CAS NUMBER

12704-90-4

NORMAN SUSDAT

FDA SRS

PGP5RZH64G

ChemSpider

16735686.0

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, 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

GOLDINODOX

Structure

Physicochemical Descriptors

Cross References