ChemFOnt: Showing chemical card for N-[(10aR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid (CFc000124276)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:50:25 UTC

Chemfont ID

CFc000124276

Molecule Identification

Common Name

N-[(10aR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid

Definition

N-[(10ar)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of n-[(10ar)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,12-decahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid. It is generated by abkar1 enzyme via a reduction-of-alpha-beta-unsaturated-compounds-pattern1 reaction. This reduction-of-alpha-beta-unsaturated-compounds-pattern1 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[(10AR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidate	Generator

Chemical Formula

C₂₈H₄₂N₄O₈

Average Molecular Weight

562.664

Monoisotopic Molecular Weight

562.300264328

IUPAC Name

N-[(10aR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid

Traditional Name

N-[(10aR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,7,8,9,11,11a-octahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H42N4O8/c1-26(2,3)29-12-19(35)30-15-9-16(31(4)5)14-8-13-11-27(39)24(32(6)7)17(33)10-18(34)28(27,40)25(38)20(13)23(37)21(14)22(15)36/h9,13,17,20,24-25,29,33,36,38-40H,8,10-12H2,1-7H3,(H,30,35)/t13?,17?,20?,24?,25?,27?,28-/m1/s1

InChI Key

JDWBDJMMHFHMSD-XWBSDEEWSA-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
Aryl ketone
Aryl alkyl ketone
Dialkylarylamine
Aralkylamine
Cyclic alcohol
Tertiary alcohol
Vinylogous acid
Tertiary aliphatic amine
Tertiary amine
1,2-aminoalcohol
Secondary alcohol
Ketone
Carboximidic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Secondary aliphatic amine
Secondary amine
Polyol
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0143867)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.98 g/L	ALOGPS
logP	0.55	ALOGPS
logP	-1.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	8.73	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.39 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	150.41 m³·mol⁻¹	ChemAxon
Polarizability	61.02 Å³	ChemAxon
Number of Rings	4	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

HMDB0143867

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)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid (CFc000124276)

MOL for CFc000124276 (N-[(10aR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid)

3D MOL for CFc000124276 (N-[(10aR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid)

3D SDF for CFc000124276 (N-[(10aR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid)

3D-SDF for CFc000124276 (N-[(10aR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid)

PDB for CFc000124276 (N-[(10aR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid)

3D PDB for CFc000124276 (N-[(10aR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid)

SMILES for CFc000124276 (N-[(10aR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid)

INCHI for CFc000124276 (N-[(10aR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid)

Structure for CFc000124276 (N-[(10aR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid)

3D Structure for CFc000124276 (N-[(10aR)-4,7-bis(dimethylamino)-1,6a,8,10a,11-pentahydroxy-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]-2-(tert-butylamino)ethanimidic acid)