ChemFOnt: Showing chemical card for 1,2-Disehydronorcoclaurine (CFc000281761)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:28 UTC

Chemfont ID

CFc000281761

Molecule Identification

Common Name

1,2-Disehydronorcoclaurine

Definition

1,2-disehydronorcoclaurine is a member of the class of compounds known as benzylisoquinolines. Benzylisoquinolines are organic compounds containing an isoquinoline to which a benzyl group is attached. 1,2-disehydronorcoclaurine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,2-disehydronorcoclaurine can be found in custard apple, which makes 1,2-disehydronorcoclaurine a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₅NO₃

Average Molecular Weight

269.2952

Monoisotopic Molecular Weight

269.105193351

IUPAC Name

1-[(4-hydroxyphenyl)methyl]-3,4-dihydroisoquinoline-6,7-diol

Traditional Name

1-[(4-hydroxyphenyl)methyl]-3,4-dihydroisoquinoline-6,7-diol

CAS Registry Number

None

SMILES

OC1=CC=C(CC2=NCCC3=C2C=C(O)C(O)=C3)C=C1

InChI Identifier

InChI=1S/C16H15NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,18-20H,5-7H2

InChI Key

CCGUUHSJCGMIMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Dihydroisoquinoline
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Imine
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302245)

Food

Fruit

Tropical fruit

Custard apple (FooDB: FOOD00014)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.095 g/L	ALOGPS
logP	2.5	ALOGPS
logP	2.73	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.06	ChemAxon
pKa (Strongest Basic)	5.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.39 m³·mol⁻¹	ChemAxon
Polarizability	28.19 Å³	ChemAxon
Number of Rings	3	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

HMDB0302245

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003881

KNApSAcK ID

Not Available

Chemspider ID

20124763

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

622629

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,2-Disehydronorcoclaurine (CFc000281761)

MOL for CFc000281761 (1,2-Disehydronorcoclaurine)

3D MOL for CFc000281761 (1,2-Disehydronorcoclaurine)

3D SDF for CFc000281761 (1,2-Disehydronorcoclaurine)

3D-SDF for CFc000281761 (1,2-Disehydronorcoclaurine)

PDB for CFc000281761 (1,2-Disehydronorcoclaurine)

3D PDB for CFc000281761 (1,2-Disehydronorcoclaurine)

SMILES for CFc000281761 (1,2-Disehydronorcoclaurine)

INCHI for CFc000281761 (1,2-Disehydronorcoclaurine)

Structure for CFc000281761 (1,2-Disehydronorcoclaurine)

3D Structure for CFc000281761 (1,2-Disehydronorcoclaurine)