EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	0JKT0DM566
EPA CompTox	DTXSID10331852

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

0JKT0DM566

EPA CompTox

DTXSID10331852


InChI Key	CYRRHDGXDUVPMO-ZASXJUAOSA-N
Smiles	OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCNC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C16H23NO8/c1-2-7-8-3-4-17-14(22)9(8)6-23-15(7)25-16-13(21)12(20)11(19)10(5-18)24-16/h2,6-8,10-13,15-16,18-21H,1,3-5H2,(H,17,22)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

InChI Key

CYRRHDGXDUVPMO-ZASXJUAOSA-N

Smiles

OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCNC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C16H23NO8/c1-2-7-8-3-4-17-14(22)9(8)6-23-15(7)25-16-13(21)12(20)11(19)10(5-18)24-16/h2,6-8,10-13,15-16,18-21H,1,3-5H2,(H,17,22)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

Property Name	Value
Molecular Formula	C16H23NO8
Molecular Weight	357.14
AlogP	-1.18
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	141.2
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C16H23NO8

Molecular Weight

357.14

AlogP

-1.18

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

141.2

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	1398-17-0
NORMAN SUSDAT
FDA SRS	0JKT0DM566
PubChem	442506
ChemSpider	390932.0

Resources

Reference

CAS NUMBER

1398-17-0

NORMAN SUSDAT

FDA SRS

0JKT0DM566

PubChem

442506

ChemSpider

390932.0

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

BAKANKOSIDE

Structure

Physicochemical Descriptors

Cross References