EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID40930690

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID40930690


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


InChI Key	CNURKUNYCXCBEK-UHFFFAOYSA-N
Smiles	C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O)O
InChI	InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2

InChI Key

CNURKUNYCXCBEK-UHFFFAOYSA-N

Smiles

C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O)O

InChI

InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2

Property Name	Value
Molecular Formula	C15H21N3O15
Molecular Weight	483.1
AlogP	-2.57
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	258.01
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C15H21N3O15

Molecular Weight

483.1

AlogP

-2.57

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

258.01

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	1400-11-9
NORMAN SUSDAT
PubChem	100274
ChemSpider	90622.0

Resources

Reference

CAS NUMBER

1400-11-9

NORMAN SUSDAT

PubChem

100274

ChemSpider

90622.0


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).

1,2,6-TRIS-O-(3-NITROPROPANOYL)HEXOPYRANOSE (KARAKIN)

Structure

Physicochemical Descriptors

Cross References