EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	313E9620QS
EPA CompTox	DTXSID4058073

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

313E9620QS

EPA CompTox

DTXSID4058073


InChI Key	JARYYMUOCXVXNK-CSLFJTBJSA-N
Smiles	C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)CO
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

C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)CO

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	C20H35N1O13
Molecular Weight	497.21
AlogP	-6.75
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	7.0
Polar Surface Area	253.02
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C20H35N1O13

Molecular Weight

497.21

AlogP

-6.75

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

7.0

Polar Surface Area

253.02

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	37248-47-8
NORMAN SUSDAT
FDA SRS	313E9620QS
PubChem	443629
ChemSpider	10469013.0

Resources

Reference

CAS NUMBER

37248-47-8

NORMAN SUSDAT

FDA SRS

313E9620QS

PubChem

443629

ChemSpider

10469013.0

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, 2025, gkaf1251 Read...

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