EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID501206472

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID501206472


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	DAVUWBZDLSJMFA-GMLQCYRESA-N
Smiles	C/C(=C/C#N)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI	InChI=1S/C11H17NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-11,13-16H,4-5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1

InChI Key

DAVUWBZDLSJMFA-GMLQCYRESA-N

Smiles

C/C(=C/C#N)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C11H17NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-11,13-16H,4-5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1

Property Name	Value
Molecular Formula	C11H17NO6
Molecular Weight	259.11
AlogP	-1.73
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	123.17
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H17NO6

Molecular Weight

259.11

AlogP

-1.73

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

123.17

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	160551-60-0
NORMAN SUSDAT
PubChem	11032594
ChemSpider	9207768.0

Resources

Reference

CAS NUMBER

160551-60-0

NORMAN SUSDAT

PubChem

11032594

ChemSpider

9207768.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(2Z)-4-(Β-D-GLUCOPYRANOSYLOXY)-3-METHYL-2-BUTENENITRILE (OSMARONIN)

Structure

Physicochemical Descriptors

Cross References