ChemFOnt: Showing chemical card for N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide (CFc000124253)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:50:23 UTC

Chemfont ID

CFc000124253

Molecule Identification

Common Name

N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide

Definition

N-[(10ar)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (12ar)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-(2-oxoacetamido)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-2-carboximidic acid. It is generated by unspecified-gutmicro enzyme via a keto-hydrolysis-pattern1 reaction. This keto-hydrolysis-pattern1 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₂₉N₃O₈

Average Molecular Weight

487.509

Monoisotopic Molecular Weight

487.195464906

IUPAC Name

N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide

Traditional Name

N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,11a-octahydrotetracen-2-yl]-2-oxoacetamide

CAS Registry Number

Not Available

SMILES

[H]C1(O)CC(=O)[C@@]2(O)C(=O)C3([H])C(=O)C4=C(O)C(NC(=O)C=O)=CC(N(C)C)=C4CC3([H])CC2([H])C1([H])N(C)C

InChI Identifier

InChI=1S/C24H29N3O8/c1-26(2)14-7-13(25-17(31)9-28)21(32)19-11(14)5-10-6-12-20(27(3)4)15(29)8-16(30)24(12,35)23(34)18(10)22(19)33/h7,9-10,12,15,18,20,29,32,35H,5-6,8H2,1-4H3,(H,25,31)/t10?,12?,15?,18?,20?,24-/m1/s1

InChI Key

KQFHPVUORZZUBK-WAUROEDZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Tertiary aliphatic/aromatic amine
N-arylamide
Aryl ketone
Dialkylarylamine
Aryl alkyl ketone
1,3-diketone
Aralkylamine
1,3-dicarbonyl compound
Cyclic alcohol
Tertiary alcohol
Vinylogous acid
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Tertiary amine
1,2-aminoalcohol
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Carboxylic acid derivative
Polyol
Aldehyde
Organonitrogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Amine
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0143844)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	20.6 g/L	ALOGPS
logP	0.97	ALOGPS
logP	0.77	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	8.33	ChemAxon
pKa (Strongest Basic)	7.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.72 m³·mol⁻¹	ChemAxon
Polarizability	50 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	No	ChemAxon

External Links

HMDB ID

HMDB0143844

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 N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide (CFc000124253)

MOL for CFc000124253 (N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide)

3D MOL for CFc000124253 (N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide)

3D SDF for CFc000124253 (N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide)

3D-SDF for CFc000124253 (N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide)

PDB for CFc000124253 (N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide)

3D PDB for CFc000124253 (N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide)

SMILES for CFc000124253 (N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide)

INCHI for CFc000124253 (N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide)

Structure for CFc000124253 (N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide)

3D Structure for CFc000124253 (N-[(10aR)-4,7-bis(dimethylamino)-1,8,10a-trihydroxy-10,11,12-trioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-oxoacetamide)