EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	0JKT0DM566
EPA CompTox	DTXSID10331852

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

0JKT0DM566

EPA CompTox

DTXSID10331852


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


InChI Key	CYRRHDGXDUVPMO-ZASXJUAOSA-N
Smiles	OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCNC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C16H23NO8/c1-2-7-8-3-4-17-14(22)9(8)6-23-15(7)25-16-13(21)12(20)11(19)10(5-18)24-16/h2,6-8,10-13,15-16,18-21H,1,3-5H2,(H,17,22)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

InChI Key

CYRRHDGXDUVPMO-ZASXJUAOSA-N

Smiles

OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCNC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C16H23NO8/c1-2-7-8-3-4-17-14(22)9(8)6-23-15(7)25-16-13(21)12(20)11(19)10(5-18)24-16/h2,6-8,10-13,15-16,18-21H,1,3-5H2,(H,17,22)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

Property Name	Value
Molecular Formula	C16H23NO8
Molecular Weight	357.14
AlogP	-1.18
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	141.2
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C16H23NO8

Molecular Weight

357.14

AlogP

-1.18

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

141.2

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	1398-17-0
NORMAN SUSDAT
FDA SRS	0JKT0DM566
PubChem	442506
ChemSpider	390932.0

Resources

Reference

CAS NUMBER

1398-17-0

NORMAN SUSDAT

FDA SRS

0JKT0DM566

PubChem

442506

ChemSpider

390932.0


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).

BAKANKOSIDE

Structure

Physicochemical Descriptors

Cross References