ChemFOnt: Showing chemical card for {[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid (CFc000124255)

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

CFc000124255

Molecule Identification

Common Name

{[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid

Definition

{[(10as)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(c-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of {[(10as)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(c-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,12-decahydrotetracen-2-yl]carbamoyl}formic 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
{[(10as)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formate	Generator

Chemical Formula

C₂₅H₃₂N₄O₁₀

Average Molecular Weight

548.549

Monoisotopic Molecular Weight

548.211843246

IUPAC Name

{[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid

Traditional Name

{[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5a,6,6a,7,8,9,11,11a-octahydro-5H-tetracen-2-yl]carbamoyl}formic acid

CAS Registry Number

Not Available

SMILES

[H]C12CC3=C(C=C(NC(=O)C(O)=O)C(O)=C3C(=O)C1([H])C([H])(O)[C@]1(O)C(=O)C([H])(C(O)=N)C([H])(O)C([H])(N(C)C)C1([H])C2)N(C)C

InChI Identifier

InChI=1S/C25H32N4O10/c1-28(2)12-7-11(27-23(36)24(37)38)17(30)14-9(12)5-8-6-10-16(29(3)4)19(32)15(22(26)35)21(34)25(10,39)20(33)13(8)18(14)31/h7-8,10,13,15-16,19-20,30,32-33,39H,5-6H2,1-4H3,(H2,26,35)(H,27,36)(H,37,38)/t8?,10?,13?,15?,16?,19?,20?,25-/m0/s1

InChI Key

ANMLYTWSIDVNJX-UGDDXLQMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0143846)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.79 g/L	ALOGPS
logP	-0.06	ALOGPS
logP	-5.7	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	12.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.02 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	147.32 m³·mol⁻¹	ChemAxon
Polarizability	55.37 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	No	ChemAxon

External Links

HMDB ID

HMDB0143846

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 {[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid (CFc000124255)

MOL for CFc000124255 ({[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid)

3D MOL for CFc000124255 ({[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid)

3D SDF for CFc000124255 ({[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid)

3D-SDF for CFc000124255 ({[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid)

PDB for CFc000124255 ({[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid)

3D PDB for CFc000124255 ({[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid)

SMILES for CFc000124255 ({[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid)

INCHI for CFc000124255 ({[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid)

Structure for CFc000124255 ({[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid)

3D Structure for CFc000124255 ({[(10aS)-4,7-bis(dimethylamino)-1,8,10a,11-tetrahydroxy-9-(C-hydroxycarbonimidoyl)-10,12-dioxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracen-2-yl]carbamoyl}formic acid)