EcoDrugPlus


Synonyms	Validamycin
Molecule Category	Free-form
UNII	313E9620QS
EPA CompTox	DTXSID4058073
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 ...

Synonyms

Validamycin

Molecule Category

Free-form

UNII

313E9620QS

EPA CompTox

DTXSID4058073

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	JARYYMUOCXVXNK-CSLFJTBJSA-N
Smiles	OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
InChI	InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1

InChI Key

JARYYMUOCXVXNK-CSLFJTBJSA-N

Smiles

OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O

InChI

InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1

Property Name	Value
Molecular Formula	C20H35NO13
Molecular Weight	497.49
AlogP	-5.77
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	7.0
Polar Surface Area	253.01
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C20H35NO13

Molecular Weight

497.49

AlogP

-5.77

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

7.0

Polar Surface Area

253.01

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	37248-47-8
ChEMBL	CHEMBL1923413
FDA SRS	313E9620QS
PubChem	443629
SureChEMBL	SCHEMBL3121491

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

VALIDAMYCIN

Structure

Physicochemical Descriptors

Cross References