ChemFOnt: Showing chemical card for 6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000146238)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:25:41 UTC

Chemfont ID

CFc000146238

Molecule Identification

Common Name

6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on 6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₂₉NO₉

Average Molecular Weight

487.505

Monoisotopic Molecular Weight

487.184231518

IUPAC Name

6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CNC1=CC2=CC=CC=C2C2=C1C(CCOC1OC(C(O)C(O)C1O)C(O)=O)=CC(OC)=C2OC

InChI Identifier

InChI=1S/C25H29NO9/c1-26-15-10-12-6-4-5-7-14(12)18-17(15)13(11-16(32-2)22(18)33-3)8-9-34-25-21(29)19(27)20(28)23(35-25)24(30)31/h4-7,10-11,19-21,23,25-29H,8-9H2,1-3H3,(H,30,31)

InChI Key

CMSMPLLTRKFHNQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

O-glucuronide
1-o-glucuronide
Phenanthrene
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Tyrosol derivative
Naphthalene
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Secondary aliphatic/aromatic amine
Hydroxy acid
Oxane
Pyran
Monosaccharide
Amino acid
Amino acid or derivatives
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Polyol
Organic nitrogen compound
Alcohol
Amine
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
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	0.18 g/L	ALOGPS
logP	2.33	ALOGPS
logP	0.26	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	4.07	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	146.94 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.93 m³·mol⁻¹	ChemAxon
Polarizability	50.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0165830

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 6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000146238)

MOL for CFc000146238 (6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000146238 (6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000146238 (6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000146238 (6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000146238 (6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000146238 (6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000146238 (6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000146238 (6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000146238 (6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000146238 (6-{2-[3,4-dimethoxy-10-(methylamino)phenanthren-1-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)