ChemFOnt: Showing chemical card for 6-Methoxy-2-naphthylacetic acid (CFc000041217)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:07 UTC

Chemfont ID

CFc000041217

Molecule Identification

Common Name

6-Methoxy-2-naphthylacetic acid

Definition

631

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Methoxy-2-naphthylacetate	Generator

Chemical Formula

C₃₉H₃₇NO₁₂

Average Molecular Weight

711.7106

Monoisotopic Molecular Weight

711.231575653

IUPAC Name

2-[(2S,4S)-4-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]-2-oxoethyl 2-(naphthalen-1-yl)acetate

Traditional Name

2-[(2S,4S)-4-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl 2-(naphthalen-1-yl)acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3C[C@](O)(C[C@H](OC4CC(N)C(O)C(C)O4)C3=C1O)C(=O)COC(=O)CC1=CC=CC3=CC=CC=C13)C2=O

InChI Identifier

InChI=1S/C39H37NO12/c1-18-34(43)24(40)14-29(51-18)52-26-16-39(48,27(41)17-50-28(42)13-20-9-5-8-19-7-3-4-10-21(19)20)15-23-31(26)38(47)33-32(36(23)45)35(44)22-11-6-12-25(49-2)30(22)37(33)46/h3-12,18,24,26,29,34,43,45,47-48H,13-17,40H2,1-2H3/t18?,24?,26-,29?,34?,39-/m0/s1

InChI Key

GYCQOHQXGJAWAC-XFZKEZEPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Isobenzofuranone
Phthalide
Isocoumaran
Medium-chain fatty acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Unsaturated fatty acid
Fatty acid
Vinylogous acid
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060787)

Organ

Kidney (HMDB: HMDB0060787)
Liver (HMDB: HMDB0060787)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060787)

Cellular substructure

Cytoplasm (HMDB: HMDB0060787)
Membrane (HMDB: HMDB0060787)

Source

Endogenous

Endogenous (HMDB: HMDB0060787)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	2.95	ALOGPS
logP	4.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	8.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	212.14 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	184.92 m³·mol⁻¹	ChemAxon
Polarizability	73.9 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0060787

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

24195890

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-Methoxy-2-naphthylacetic acid (CFc000041217)

MOL for CFc000041217 (6-Methoxy-2-naphthylacetic acid)

3D MOL for CFc000041217 (6-Methoxy-2-naphthylacetic acid)

3D SDF for CFc000041217 (6-Methoxy-2-naphthylacetic acid)

3D-SDF for CFc000041217 (6-Methoxy-2-naphthylacetic acid)

PDB for CFc000041217 (6-Methoxy-2-naphthylacetic acid)

3D PDB for CFc000041217 (6-Methoxy-2-naphthylacetic acid)

SMILES for CFc000041217 (6-Methoxy-2-naphthylacetic acid)

INCHI for CFc000041217 (6-Methoxy-2-naphthylacetic acid)

Structure for CFc000041217 (6-Methoxy-2-naphthylacetic acid)

3D Structure for CFc000041217 (6-Methoxy-2-naphthylacetic acid)