ChemFOnt: Showing chemical card for (4aR,11S)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone (CFc000123454)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:49:10 UTC

Chemfont ID

CFc000123454

Molecule Identification

Common Name

(4aR,11S)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone

Definition

(4ar,11s)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-{[({[(6s,12as)-6,10,12a-trihydroxy-6-methyl-1,3,4,11,12-pentaoxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}-2-aminohexanoic 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

C₁₉H₁₆O₈

Average Molecular Weight

372.329

Monoisotopic Molecular Weight

372.084517475

IUPAC Name

(4aR,11S)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone

Traditional Name

(4aR,11S)-4a,7,11-trihydroxy-11-methyl-5a,11a,12,12a-tetrahydro-3H-tetracene-1,2,4,5,6-pentone

CAS Registry Number

Not Available

SMILES

[H]C12CC3([H])C([H])(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)C(=O)[C@]1(O)C(=O)CC(=O)C2=O

InChI Identifier

InChI=1S/C19H16O8/c1-18(26)7-3-2-4-10(20)13(7)16(24)14-8(18)5-9-15(23)11(21)6-12(22)19(9,27)17(14)25/h2-4,8-9,14,20,26-27H,5-6H2,1H3/t8?,9?,14?,18-,19-/m1/s1

InChI Key

RFWYVNJZYPYNBY-KAOGKEAOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
1,4-anthraquinone
1,2-anthraquinone
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
1,3-diketone
1,3-dicarbonyl compound
Cyclic alcohol
Tertiary alcohol
Vinylogous acid
Ketone
Cyclic ketone
Polyol
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0143045)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.13 g/L	ALOGPS
logP	1.3	ALOGPS
logP	1.77	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.41	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	146.04 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.53 m³·mol⁻¹	ChemAxon
Polarizability	35 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

HMDB0143045

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 (4aR,11S)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone (CFc000123454)

MOL for CFc000123454 ((4aR,11S)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone)

3D MOL for CFc000123454 ((4aR,11S)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone)

3D SDF for CFc000123454 ((4aR,11S)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone)

3D-SDF for CFc000123454 ((4aR,11S)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone)

PDB for CFc000123454 ((4aR,11S)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone)

3D PDB for CFc000123454 ((4aR,11S)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone)

SMILES for CFc000123454 ((4aR,11S)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone)

INCHI for CFc000123454 ((4aR,11S)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone)

Structure for CFc000123454 ((4aR,11S)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone)

3D Structure for CFc000123454 ((4aR,11S)-4a,7,11-trihydroxy-11-methyl-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,2,4,5,6-pentone)