EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8771CCP8LT
EPA CompTox	DTXSID3058668

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8771CCP8LT

EPA CompTox

DTXSID3058668


InChI Key	UIFFUZWRFRDZJC-SBOOETFBSA-N
Smiles	CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O
InChI	InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1

InChI Key

UIFFUZWRFRDZJC-SBOOETFBSA-N

Smiles

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

InChI

InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1

Property Name	Value
Molecular Formula	C28H40N2O9
Molecular Weight	548.27
AlogP	4.7
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	164.31
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C28H40N2O9

Molecular Weight

548.27

AlogP

4.7

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

164.31

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	642-15-9
NORMAN SUSDAT
FDA SRS	8771CCP8LT
PubChem	14957
ChemSpider	14246.0

Resources

Reference

CAS NUMBER

642-15-9

NORMAN SUSDAT

FDA SRS

8771CCP8LT

PubChem

14957

ChemSpider

14246.0

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 A1

Structure

Physicochemical Descriptors

Cross References