ChemFOnt: Showing chemical card for 6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000115757)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:37:30 UTC

Chemfont ID

CFc000115757

Molecule Identification

Common Name

6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2h-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2h-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2h-1-oxa-5-azatetraphen-4-yl]-6,11-dihydroxy-2,2,5-trimethyl-5,10-dihydro-2h-1-oxa-5-azatetraphen-10-one. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₄H₄₂N₂O₁₅

Average Molecular Weight

838.819

Monoisotopic Molecular Weight

838.25851866

IUPAC Name

Traditional Name

6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

None

SMILES

CN1C2=C(C=CC=C2O)C(=O)C2=C1C1=C(OC(C)(CO)CC1C1=C(O)C3=C(N(C)C4=C(C=CC=C4OC4OC(C(O)C(O)C4O)C(O)=O)C3=O)C3=C1OC(C)(C)C=C3)C=C2O

InChI Identifier

InChI=1S/C44H42N2O15/c1-43(2)13-12-19-31-28(34(51)18-9-7-11-23(30(18)46(31)5)58-42-38(55)36(53)37(54)40(59-42)41(56)57)35(52)26(39(19)61-43)20-15-44(3,16-47)60-24-14-22(49)27-32(25(20)24)45(4)29-17(33(27)50)8-6-10-21(29)48/h6-14,20,36-38,40,42,47-49,52-55H,15-16H2,1-5H3,(H,56,57)

InChI Key

TUWQMFLIPVRYEA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Prenylated neoflavonoids

Direct Parent

Prenylated neoflavonoids

Alternative Parents

Substituents

Prenylated neoflavonoid
Acridone
Phenolic glycoside
Acridine
O-glucuronide
1-o-glucuronide
Benzoquinoline
Chromenopyridine
Glucuronic acid or derivatives
2,2-dimethyl-1-benzopyran
Hexose monosaccharide
O-glycosyl compound
Dihydroquinolone
8-hydroxyquinoline
Glycosyl compound
Chromane
Quinoline
Dihydroquinoline
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Pyridine
Pyran
Hydroxy acid
Monosaccharide
Oxane
Benzenoid
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0135348)

Plant

Plant (HMDB: HMDB0135348)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.63	ALOGPS
logP	4.71	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	256.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	215.81 m³·mol⁻¹	ChemAxon
Polarizability	84.24 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0135348

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092322

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

131838950

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000115757)

MOL for CFc000115757 (6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000115757 (6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000115757 (6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000115757 (6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000115757 (6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000115757 (6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000115757 (6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000115757 (6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000115757 (6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000115757 (6-({12-[6,11-dihydroxy-2-(hydroxymethyl)-2,5-dimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl]-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)