ChemFOnt: Showing chemical card for 18-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-heptaene-13-carboxylic acid (CFc000162162)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:51:59 UTC

Chemfont ID

CFc000162162

Molecule Identification

Common Name

18-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-heptaene-13-carboxylic acid

Definition

18-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-heptaene-13-carboxylic 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 18-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-heptaene-13-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
18-Hydroxy-3,5-dioxa-11-azapentacyclo[10.7.1.0,.0,.0,]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-13-carboxylate	Generator
18-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-heptaene-13-carboxylate	Generator

Chemical Formula

C₁₈H₁₃NO₅

Average Molecular Weight

323.304

Monoisotopic Molecular Weight

323.079372523

IUPAC Name

18-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-heptaene-13-carboxylic acid

Traditional Name

18-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-heptaene-13-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C2NCCC3=CC4=C(OCO4)C(C4=C1C=CC=C4O)=C23

InChI Identifier

InChI=1S/C18H13NO5/c20-10-3-1-2-9-13(10)15-12-8(6-11-17(15)24-7-23-11)4-5-19-16(12)14(9)18(21)22/h1-3,6,19-20H,4-5,7H2,(H,21,22)

InChI Key

WEVSKPWUCZOOIJ-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
Quinoline-8-carboxylic acid
2-naphthalenecarboxylic acid or derivatives
1-naphthalenecarboxylic acid or derivatives
1-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid
1-naphthol
Quinoline
Naphthalene
Benzodioxole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Secondary aliphatic/aromatic amine
Benzenoid
Vinylogous amide
Amino acid
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
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	0.52 g/L	ALOGPS
logP	2.96	ALOGPS
logP	3.09	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	1.39	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	87.47 m³·mol⁻¹	ChemAxon
Polarizability	32.41 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

HMDB0181754

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 18-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-heptaene-13-carboxylic acid (CFc000162162)

MOL for CFc000162162 (18-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-heptaene-13-carboxylic acid)

3D MOL for CFc000162162 (18-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-heptaene-13-carboxylic acid)

3D SDF for CFc000162162 (18-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-heptaene-13-carboxylic acid)

3D-SDF for CFc000162162 (18-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-heptaene-13-carboxylic acid)

PDB for CFc000162162 (18-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-heptaene-13-carboxylic acid)

3D PDB for CFc000162162 (18-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-heptaene-13-carboxylic acid)

SMILES for CFc000162162 (18-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-heptaene-13-carboxylic acid)

INCHI for CFc000162162 (18-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-heptaene-13-carboxylic acid)

Structure for CFc000162162 (18-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-heptaene-13-carboxylic acid)

3D Structure for CFc000162162 (18-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-heptaene-13-carboxylic acid)