ChemFOnt: Showing chemical card for 2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid (CFc000162152)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:51:58 UTC

Chemfont ID

CFc000162152

Molecule Identification

Common Name

2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid

Definition

2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Based on a literature review very few articles have been published on 2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0,.0,.0,]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetate	Generator
2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetate	Generator

Chemical Formula

C₁₉H₁₃NO₆

Average Molecular Weight

351.314

Monoisotopic Molecular Weight

351.074287143

IUPAC Name

2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid

Traditional Name

{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}(oxo)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(=O)C1=C2NCCC3=CC4=C(OCO4)C(C4=C1C=C(O)C=C4)=C23

InChI Identifier

InChI=1S/C19H13NO6/c21-9-1-2-10-11(6-9)15(17(22)19(23)24)16-13-8(3-4-20-16)5-12-18(14(10)13)26-7-25-12/h1-2,5-6,20-21H,3-4,7H2,(H,23,24)

InChI Key

UPXRXZKPIPOSOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Phenanthrol
Phenanthrene
Benzoquinoline
2-naphthol
Quinoline
Naphthalene
Benzodioxole
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Secondary aliphatic/aromatic amine
Benzenoid
Keto acid
Alpha-keto acid
Vinylogous amide
Alpha-hydroxy ketone
Amino acid
Ketone
Amino acid or derivatives
Oxacycle
Azacycle
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	0.11 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.72	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	1.55	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	2	ChemAxon
Refractivity	92.41 m³·mol⁻¹	ChemAxon
Polarizability	34.71 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

HMDB0181744

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-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid (CFc000162152)

MOL for CFc000162152 (2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid)

3D MOL for CFc000162152 (2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid)

3D SDF for CFc000162152 (2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid)

3D-SDF for CFc000162152 (2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid)

PDB for CFc000162152 (2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid)

3D PDB for CFc000162152 (2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid)

SMILES for CFc000162152 (2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid)

INCHI for CFc000162152 (2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid)

Structure for CFc000162152 (2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid)

3D Structure for CFc000162152 (2-{16-hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaen-13-yl}-2-oxoacetic acid)