EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID701116732

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID701116732


InChI Key	OGVKNDDWHJWQJZ-UHFFFAOYNA-N
Smiles	C=C[C@@H]1[C@@H]2CC(=O)O[C@H]1OC=C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI	InChI=1/C16H22O9/c1-2-8-9-3-11(18)25-15(8)22-5-7(9)6-23-16-14(21)13(20)12(19)10(4-17)24-16/h2,5,8-10,12-17,19-21H,1,3-4,6H2

InChI Key

OGVKNDDWHJWQJZ-UHFFFAOYNA-N

Smiles

C=C[C@@H]1[C@@H]2CC(=O)O[C@H]1OC=C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

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

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	5.0
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

5.0

Polar Surface Area

134.91

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	104777-65-3
NORMAN SUSDAT
PubChem	21603034
ChemSpider	10234645.0

Resources

Reference

CAS NUMBER

104777-65-3

NORMAN SUSDAT

PubChem

21603034

ChemSpider

10234645.0

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

2,8-DIOXABICYCLO[3.3.1]NON-6-EN-3-ONE, 9-ETHENYL-6-[(Β-D-GLUCOPYRANOSYLOXY)METHYL]-, (1R,5S,9R)- (ISOSWEROSIDE)

Structure

Physicochemical Descriptors

Cross References