EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	AIQOHUVZTIREKD-KEOOTSPTSA-N
Smiles	NC1=NC(=O)c2nc(CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cnc2N1
InChI	InChI=1S/C40H47N11O19/c41-40-49-32-31(34(60)50-40)43-19(15-42-32)16-51(17-52)20-3-1-18(2-4-20)33(59)48-25(39(69)70)8-13-29(56)46-23(37(65)66)6-11-27(54)44-21(35(61)62)5-10-26(53)45-22(36(63)64)7-12-28(55)47-24(38(67)68)9-14-30(57)58/h1-4,15,17,21-25H,5-14,16H2,(H,44,54)(H,45,53)(H,46,56)(H,47,55)(H,48,59)(H,57,58)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,41,42,49,50,60)/t21-,22-,23-,24-,25-/m0/s1

InChI Key

AIQOHUVZTIREKD-KEOOTSPTSA-N

Smiles

NC1=NC(=O)c2nc(CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cnc2N1

InChI

InChI=1S/C40H47N11O19/c41-40-49-32-31(34(60)50-40)43-19(15-42-32)16-51(17-52)20-3-1-18(2-4-20)33(59)48-25(39(69)70)8-13-29(56)46-23(37(65)66)6-11-27(54)44-21(35(61)62)5-10-26(53)45-22(36(63)64)7-12-28(55)47-24(38(67)68)9-14-30(57)58/h1-4,15,17,21-25H,5-14,16H2,(H,44,54)(H,45,53)(H,46,56)(H,47,55)(H,48,59)(H,57,58)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,41,42,49,50,60)/t21-,22-,23-,24-,25-/m0/s1

Property Name	Value
Molecular Formula	C40H47N11O19
Molecular Weight	985.3
AlogP	0.51
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	30.0
Polar Surface Area	502.11
Heavy Atoms	70.0

Property Name

Value

Molecular Formula

C40H47N11O19

Molecular Weight

985.3

AlogP

0.51

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

30.0

Polar Surface Area

502.11

Heavy Atoms

70.0

Resources	Reference
CAS NUMBER	41432-72-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

41432-72-8

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

10-FORMYLPTEROYLPENTAGLUTAMATE

Structure

Physicochemical Descriptors

Cross References