EcoDrugPlus


Molecule Category	Free-form
UNII	WPS3TSW377
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	AEVNGQKCBVULBP-YARLIKFLSA-N
Smiles	N[C@@H](CO)C(=O)N[C@H]1C=C[C@@H](O[C@H]1C(O)(CC(O)CNC(=N)N)C(=O)O)N2C=C(CO)C(=NC2O)N
InChI	InChI=1S/C19H32N8O9/c20-10(7-29)15(31)25-11-1-2-12(27-5-8(6-28)14(21)26-18(27)34)36-13(11)19(35,16(32)33)3-9(30)4-24-17(22)23/h1-2,5,9-13,18,28-30,34-35H,3-4,6-7,20H2,(H2,21,26)(H,25,31)(H,32,33)(H4,22,23,24)/t9?,10-,11-,12+,13+,18?,19?/m0/s1

InChI Key

AEVNGQKCBVULBP-YARLIKFLSA-N

Smiles

N[C@@H](CO)C(=O)N[C@H]1C=C[C@@H](O[C@H]1C(O)(CC(O)CNC(=N)N)C(=O)O)N2C=C(CO)C(=NC2O)N

InChI

InChI=1S/C19H32N8O9/c20-10(7-29)15(31)25-11-1-2-12(27-5-8(6-28)14(21)26-18(27)34)36-13(11)19(35,16(32)33)3-9(30)4-24-17(22)23/h1-2,5,9-13,18,28-30,34-35H,3-4,6-7,20H2,(H2,21,26)(H,25,31)(H,32,33)(H4,22,23,24)/t9?,10-,11-,12+,13+,18?,19?/m0/s1

Property Name	Value
Molecular Formula	C19H32N8O9
Molecular Weight	516.51
AlogP	-7.62
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	12.0
Polar Surface Area	306.32
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C19H32N8O9

Molecular Weight

516.51

AlogP

-7.62

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

12.0

Polar Surface Area

306.32

Molecular species

ZWITTERION

Aromatic Rings

0.0

Heavy Atoms

36.0

Resources	Reference
ChEMBL	CHEMBL2287190
FDA SRS	WPS3TSW377
PubChem	76316445

Resources

Reference

ChEMBL

CHEMBL2287190

FDA SRS

WPS3TSW377

PubChem

76316445

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

MILDIOMYCIN

Structure

Physicochemical Descriptors

Cross References