EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID60963965

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID60963965


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


InChI Key	RJWJHRPNHPHBRN-UHFFFAOYSA-N
Smiles	OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12
InChI	InChI=1/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2

InChI Key

RJWJHRPNHPHBRN-UHFFFAOYSA-N

Smiles

OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12

InChI

InChI=1/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2

Property Name	Value
Molecular Formula	C15H22O9
Molecular Weight	346.13
AlogP	-2.8
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	149.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H22O9

Molecular Weight

346.13

AlogP

-2.8

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

149.07

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	479-98-1
NORMAN SUSDAT
PubChem	348157

Resources

Reference

CAS NUMBER

479-98-1

NORMAN SUSDAT

PubChem

348157


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).

[1S-(1A,4AA,5A,7AA)]-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-7-(HYDROXYMETHYL)CYCLOPENTA[C]PYRAN-1-YL-ß-D-GLUCOPYRANOSIDE

Structure

Physicochemical Descriptors

Cross References