ChemFOnt: Showing chemical card for 2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid (CFc000154008)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:38:38 UTC

Chemfont ID

CFc000154008

Molecule Identification

Common Name

2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid

Definition

2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. Based on a literature review very few articles have been published on 2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[4-Hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0,.0,]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetate	Generator
2-[4-Hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetate	Generator

Chemical Formula

C₁₈H₁₃NO₆

Average Molecular Weight

339.303

Monoisotopic Molecular Weight

339.074287143

IUPAC Name

2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid

Traditional Name

[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl](oxo)acetic acid

CAS Registry Number

Not Available

SMILES

CNC1=C2C(=CC3=C(OCO3)C2=C2C=C(O)C=CC2=C1)C(=O)C(O)=O

InChI Identifier

InChI=1S/C18H13NO6/c1-19-12-4-8-2-3-9(20)5-10(8)15-14(12)11(16(21)18(22)23)6-13-17(15)25-7-24-13/h2-6,19-20H,7H2,1H3,(H,22,23)

InChI Key

DYVWVBZXLBUBQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
2-naphthol
Naphthalene
Benzodioxole
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
Keto acid
Alpha-keto acid
Alpha-hydroxy ketone
Amino acid
Ketone
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.081 g/L	ALOGPS
logP	3.02	ALOGPS
logP	1.3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	3.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.09 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.1 m³·mol⁻¹	ChemAxon
Polarizability	33.64 Å³	ChemAxon
Number of Rings	4	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

HMDB0173600

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid (CFc000154008)

MOL for CFc000154008 (2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid)

3D MOL for CFc000154008 (2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid)

3D SDF for CFc000154008 (2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid)

3D-SDF for CFc000154008 (2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid)

PDB for CFc000154008 (2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid)

3D PDB for CFc000154008 (2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid)

SMILES for CFc000154008 (2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid)

INCHI for CFc000154008 (2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid)

Structure for CFc000154008 (2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid)

3D Structure for CFc000154008 (2-[4-hydroxy-9-(methylamino)-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaen-11-yl]-2-oxoacetic acid)