ChemFOnt: Showing chemical card for (4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione (CFc000124611)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:50:56 UTC

Chemfont ID

CFc000124611

Molecule Identification

Common Name

(4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione

Definition

(4as)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (12as)-7-chloro-3,6,10,12,12a-pentahydroxy-1,4,11-trioxo-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

C₁₈H₁₇ClO₈

Average Molecular Weight

396.78

Monoisotopic Molecular Weight

396.0611952

IUPAC Name

(4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione

Traditional Name

(4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-2,3,5,5a,11,11a,12,12a-octahydrotetracene-1,4,6-trione

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(Cl)=C4C([H])(O)C3([H])CC2([H])C1=O

InChI Identifier

InChI=1S/C18H17ClO8/c19-7-1-2-8(20)13-12(7)14(23)5-3-6-15(24)9(21)4-10(22)18(6,27)17(26)11(5)16(13)25/h1-2,5-6,9,11,14,17,20-21,23,26-27H,3-4H2/t5?,6?,9?,11?,14?,17?,18-/m1/s1

InChI Key

JAXJMQIPCPTVPP-VMMUHNEQSA-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
Tetralin
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Aryl chloride
Aryl halide
Tertiary alcohol
Cyclic alcohol
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0144202)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.84 g/L	ALOGPS
logP	0.19	ALOGPS
logP	0.11	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.04	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	152.36 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	90.85 m³·mol⁻¹	ChemAxon
Polarizability	36.68 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

HMDB0144202

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 (4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione (CFc000124611)

MOL for CFc000124611 ((4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione)

3D MOL for CFc000124611 ((4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione)

3D SDF for CFc000124611 ((4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione)

3D-SDF for CFc000124611 ((4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione)

PDB for CFc000124611 ((4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione)

3D PDB for CFc000124611 ((4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione)

SMILES for CFc000124611 ((4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione)

INCHI for CFc000124611 ((4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione)

Structure for CFc000124611 ((4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione)

3D Structure for CFc000124611 ((4aS)-10-chloro-2,4a,5,7,11-pentahydroxy-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-1,4,6-trione)