ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid (CFc000158521)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:45:53 UTC

Chemfont ID

CFc000158521

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as hydroxy-7-aporphines. These are aporphines containing a hydroxyl group at the 7-position. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0,.0,]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₂₃H₂₅NO₉

Average Molecular Weight

459.451

Monoisotopic Molecular Weight

459.152931389

IUPAC Name

3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C2CCNC3C(O)C4=CC=CC=C4C1=C23

InChI Identifier

InChI=1S/C23H25NO9/c1-31-20-12(32-23-19(28)17(26)18(27)21(33-23)22(29)30)8-9-6-7-24-15-13(9)14(20)10-4-2-3-5-11(10)16(15)25/h2-5,8,15-19,21,23-28H,6-7H2,1H3,(H,29,30)

InChI Key

HJLAAUGVCZOLQG-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
Phenolic glycoside
Phenanthrene
O-glucuronide
1-o-glucuronide
Benzoquinoline
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Tetrahydroisoquinoline
Quinoline
Naphthalene
Anisole
Aralkylamine
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Amino acid
Secondary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Ether
Secondary aliphatic amine
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
Alcohol
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	4.09 g/L	ALOGPS
logP	-0.11	ALOGPS
logP	-2.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	8.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	157.94 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	112.4 m³·mol⁻¹	ChemAxon
Polarizability	45.7 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0178113

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 3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid (CFc000158521)

MOL for CFc000158521 (3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000158521 (3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000158521 (3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000158521 (3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000158521 (3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000158521 (3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000158521 (3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000158521 (3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000158521 (3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000158521 (3,4,5-trihydroxy-6-({8-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-yl}oxy)oxane-2-carboxylic acid)