EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0909X15C85
EPA CompTox	DTXSID801015583

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0909X15C85

EPA CompTox

DTXSID801015583


InChI Key	HDNVYHWHCVTDIV-ZENIWSRCSA-N
Smiles	C[C@@H]1[C@H](CC[C@@H](O1)n2ccc(nc2=O)NC(=O)c3ccc(cc3)NC(=O)[C@](C)(CO)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)N(C)C)O)O
InChI	InChI=1S/C29H42N6O9/c1-15-19(44-26-24(38)23(37)22(34(4)5)16(2)43-26)10-11-21(42-15)35-13-12-20(33-28(35)41)32-25(39)17-6-8-18(9-7-17)31-27(40)29(3,30)14-36/h6-9,12-13,15-16,19,21-24,26,36-38H,10-11,14,30H2,1-5H3,(H,31,40)(H,32,33,39,41)/t15-,16-,19+,21-,22-,23+,24-,26-,29+/m1/s1

InChI Key

HDNVYHWHCVTDIV-ZENIWSRCSA-N

Smiles

C[C@@H]1[C@H](CC[C@@H](O1)n2ccc(nc2=O)NC(=O)c3ccc(cc3)NC(=O)[C@](C)(CO)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)N(C)C)O)O

InChI

InChI=1S/C29H42N6O9/c1-15-19(44-26-24(38)23(37)22(34(4)5)16(2)43-26)10-11-21(42-15)35-13-12-20(33-28(35)41)32-25(39)17-6-8-18(9-7-17)31-27(40)29(3,30)14-36/h6-9,12-13,15-16,19,21-24,26,36-38H,10-11,14,30H2,1-5H3,(H,31,40)(H,32,33,39,41)/t15-,16-,19+,21-,22-,23+,24-,26-,29+/m1/s1

Property Name	Value
Molecular Formula	C29H42N6O9
Molecular Weight	618.3
AlogP	-0.54
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	214.22
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C29H42N6O9

Molecular Weight

618.3

AlogP

-0.54

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

214.22

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	17650-86-1
NORMAN SUSDAT
FDA SRS	0909X15C85
PubChem	28675
ChemSpider	26672.0

Resources

Reference

CAS NUMBER

17650-86-1

NORMAN SUSDAT

FDA SRS

0909X15C85

PubChem

28675

ChemSpider

26672.0

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

ALLOMYCIN

Structure

Physicochemical Descriptors

Cross References