ChemFOnt: Showing chemical card for (6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone (CFc000123848)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:49:46 UTC

Chemfont ID

CFc000123848

Molecule Identification

Common Name

(6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone

Definition

(6s,12ar)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (6s,12as)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-n,6-bis(hydroxymethyl)-1,3,11,12-tetraoxo-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

C₂₁H₂₂ClNO₈

Average Molecular Weight

451.86

Monoisotopic Molecular Weight

451.1033944

IUPAC Name

(6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone

Traditional Name

(6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-2,4,4a,5,5a,11a-hexahydrotetracene-1,3,11,12-tetrone

CAS Registry Number

Not Available

SMILES

[H]C12CC3([H])C([H])(C(=O)C4=C(O)C=CC(Cl)=C4[C@]3(O)CO)C(=O)[C@]1(O)C(=O)CC(=O)C2([H])N(C)C

InChI Identifier

InChI=1S/C21H22ClNO8/c1-23(2)17-9-5-8-14(19(29)21(9,31)13(27)6-12(17)26)18(28)15-11(25)4-3-10(22)16(15)20(8,30)7-24/h3-4,8-9,14,17,24-25,30-31H,5-7H2,1-2H3/t8?,9?,14?,17?,20-,21+/m0/s1

InChI Key

KBQQSYHJNAQADH-XQZVSJHQSA-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
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
1,3-diketone
Aralkylamine
Aryl chloride
Aryl halide
1,3-dicarbonyl compound
Cyclic alcohol
Tertiary alcohol
Vinylogous acid
Ketone
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Polyol
Organic oxide
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Alcohol
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0143439)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.96 g/L	ALOGPS
logP	1.08	ALOGPS
logP	1.03	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	5.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	152.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	108.3 m³·mol⁻¹	ChemAxon
Polarizability	43.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0143439

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 (6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone (CFc000123848)

MOL for CFc000123848 ((6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone)

3D MOL for CFc000123848 ((6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone)

3D SDF for CFc000123848 ((6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone)

3D-SDF for CFc000123848 ((6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone)

PDB for CFc000123848 ((6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone)

3D PDB for CFc000123848 ((6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone)

SMILES for CFc000123848 ((6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone)

INCHI for CFc000123848 ((6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone)

Structure for CFc000123848 ((6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone)

3D Structure for CFc000123848 ((6S,12aR)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-(hydroxymethyl)-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,3,11,12-tetrone)