EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	I3YG76417O
EPA CompTox	DTXSID70161955

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

I3YG76417O

EPA CompTox

DTXSID70161955


InChI Key	VSJGJMKGNMDJCI-ZASXJUAOSA-N
Smiles	OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

InChI Key

VSJGJMKGNMDJCI-ZASXJUAOSA-N

Smiles

OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

Property Name	Value
Molecular Formula	C16H22O9
Molecular Weight	358.13
AlogP	-1.59
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	134.91
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C16H22O9

Molecular Weight

358.13

AlogP

-1.59

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

134.91

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	14215-86-2
NORMAN SUSDAT
FDA SRS	I3YG76417O
PubChem	161036
ChemSpider	141471.0

Resources

Reference

CAS NUMBER

14215-86-2

NORMAN SUSDAT

FDA SRS

I3YG76417O

PubChem

161036

ChemSpider

141471.0

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

SWEROSIDE

Structure

Physicochemical Descriptors

Cross References