EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7JMI3P2Y5R
EPA CompTox	DTXSID7037189

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7JMI3P2Y5R

EPA CompTox

DTXSID7037189


InChI Key	PVEVXUMVNWSNIG-PDPGNHKXSA-N
Smiles	CCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C
InChI	InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1

InChI Key

PVEVXUMVNWSNIG-PDPGNHKXSA-N

Smiles

CCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C

InChI

InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1

Property Name	Value
Molecular Formula	C26H36N2O9
Molecular Weight	520.24
AlogP	3.92
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	164.31
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C26H36N2O9

Molecular Weight

520.24

AlogP

3.92

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

164.31

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	522-70-3
NORMAN SUSDAT
FDA SRS	7JMI3P2Y5R
PubChem	245869
ChemSpider	215110.0

Resources

Reference

CAS NUMBER

522-70-3

NORMAN SUSDAT

FDA SRS

7JMI3P2Y5R

PubChem

245869

ChemSpider

215110.0

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

ANTIMYCIN A3

Structure

Physicochemical Descriptors

Cross References