ChemFOnt: Showing chemical card for (-)-Norushinsunine (CFc000281655)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:15 UTC

Chemfont ID

CFc000281655

Molecule Identification

Common Name

(-)-Norushinsunine

Definition

(-)-norushinsunine is a member of the class of compounds known as hydroxy-7-aporphines. Hydroxy-7-aporphines are aporphines containing a hydroxyl group at the 7-position (-)-norushinsunine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (-)-norushinsunine can be found in cherimoya, custard apple, and sugar apple, which makes (-)-norushinsunine a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₁₅NO₃

Average Molecular Weight

281.3059

Monoisotopic Molecular Weight

281.105193351

IUPAC Name

3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-ol

Traditional Name

3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-ol

CAS Registry Number

3175-84-6

SMILES

OC1C2NCCC3=CC4=C(OCO4)C(C4=C1C=CC=C4)=C23

InChI Identifier

InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2

InChI Key

CKIYSMRPIBQTHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxy-7-aporphines. These are aporphines containing a hydroxyl group at the 7-position.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Hydroxy-7-aporphines

Direct Parent

Hydroxy-7-aporphines

Alternative Parents

Substituents

Hydroxy-7-aporphine
Benzoquinoline
Phenanthrene
Naphthalene
Quinoline
Tetrahydroisoquinoline
Benzodioxole
Aralkylamine
Benzenoid
1,2-aminoalcohol
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary aliphatic amine
Acetal
Secondary amine
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302139)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.66 g/L	ALOGPS
logP	1.14	ALOGPS
logP	2.02	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	8.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	50.72 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	77.71 m³·mol⁻¹	ChemAxon
Polarizability	29.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302139

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002073

KNApSAcK ID

Not Available

Chemspider ID

4478038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319820

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (-)-Norushinsunine (CFc000281655)

MOL for CFc000281655 ((-)-Norushinsunine)

3D MOL for CFc000281655 ((-)-Norushinsunine)

3D SDF for CFc000281655 ((-)-Norushinsunine)

3D-SDF for CFc000281655 ((-)-Norushinsunine)

PDB for CFc000281655 ((-)-Norushinsunine)

3D PDB for CFc000281655 ((-)-Norushinsunine)

SMILES for CFc000281655 ((-)-Norushinsunine)

INCHI for CFc000281655 ((-)-Norushinsunine)

Structure for CFc000281655 ((-)-Norushinsunine)

3D Structure for CFc000281655 ((-)-Norushinsunine)