ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-15-yl}oxy)oxane-2-carboxylic acid (CFc000146225)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:25:39 UTC

Chemfont ID

CFc000146225

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₄H₂₅NO₈

Average Molecular Weight

455.463

Monoisotopic Molecular Weight

455.158016769

IUPAC Name

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

Traditional Name

3,4,5-trihydroxy-6-({16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,13,15-heptaen-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=C2CCN(C)C3=CC4=CC=CC=C4C1=C23

InChI Identifier

InChI=1S/C24H25NO8/c1-25-8-7-12-10-15(32-24-20(28)18(26)19(27)22(33-24)23(29)30)21(31-2)17-13-6-4-3-5-11(13)9-14(25)16(12)17/h3-6,9-10,18-20,22,24,26-28H,7-8H2,1-2H3,(H,29,30)

InChI Key

MYDOMYSCDKZWFP-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
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Phenanthrene
Benzoquinoline
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Naphthalene
Quinoline
Dialkylarylamine
Anisole
Tertiary aliphatic/aromatic amine
Beta-hydroxy acid
Aralkylamine
Alkyl aryl ether
Benzenoid
Monosaccharide
Oxane
Hydroxy acid
Pyran
Amino acid
Secondary alcohol
Tertiary amine
Amino acid or derivatives
Acetal
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Organic nitrogen compound
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	0.59 g/L	ALOGPS
logP	1.61	ALOGPS
logP	0.31	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	4.71	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.15 m³·mol⁻¹	ChemAxon
Polarizability	46.76 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

HMDB0165817

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-({16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-15-yl}oxy)oxane-2-carboxylic acid (CFc000146225)

MOL for CFc000146225 (3,4,5-trihydroxy-6-({16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-15-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000146225 (3,4,5-trihydroxy-6-({16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-15-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000146225 (3,4,5-trihydroxy-6-({16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-15-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000146225 (3,4,5-trihydroxy-6-({16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-15-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000146225 (3,4,5-trihydroxy-6-({16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-15-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000146225 (3,4,5-trihydroxy-6-({16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-15-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000146225 (3,4,5-trihydroxy-6-({16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-15-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000146225 (3,4,5-trihydroxy-6-({16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-15-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000146225 (3,4,5-trihydroxy-6-({16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-15-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000146225 (3,4,5-trihydroxy-6-({16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-15-yl}oxy)oxane-2-carboxylic acid)