ChemFOnt: Showing chemical card for 4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid (CFc000125797)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:45 UTC

Chemfont ID

CFc000125797

Molecule Identification

Common Name

4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid

Definition

4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid 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. Based on a literature review very few articles have been published on 4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-{[({[(6S,12as)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoate	Generator

Chemical Formula

C₂₇H₃₃N₃O₁₀

Average Molecular Weight

559.572

Monoisotopic Molecular Weight

559.216594275

IUPAC Name

4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid

Traditional Name

4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-4a,5,5a,11a-tetrahydro-4H-tetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid

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)C(C(O)=NCNCCCC(O)=O)=C(O)C2([H])N(C)C

InChI Identifier

InChI=1S/C27H33N3O10/c1-26(39)12-6-4-7-15(31)17(12)21(34)18-13(26)10-14-20(30(2)3)22(35)19(24(37)27(14,40)23(18)36)25(38)29-11-28-9-5-8-16(32)33/h4,6-7,13-14,18,20,28,31,35,39-40H,5,8-11H2,1-3H3,(H,29,38)(H,32,33)/t13?,14?,18?,20?,26-,27+/m1/s1

InChI Key

KLCBCADYSBZRCH-HACXOFNPSA-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
Gamma amino acid or derivatives
Tetralin
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
1,3-diketone
Cyclohexenone
Benzenoid
1,3-dicarbonyl compound
Vinylogous acid
Cyclic alcohol
Tertiary alcohol
Amino acid or derivatives
Amino acid
Ketone
Tertiary aliphatic amine
Tertiary amine
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enol
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Polyol
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145388)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.07 g/L	ALOGPS
logP	-0.19	ALOGPS
logP	-4.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.05	ChemAxon
pKa (Strongest Basic)	8.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	217.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	140.66 m³·mol⁻¹	ChemAxon
Polarizability	57.76 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

HMDB0145388

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 4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid (CFc000125797)

MOL for CFc000125797 (4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid)

3D MOL for CFc000125797 (4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid)

3D SDF for CFc000125797 (4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid)

3D-SDF for CFc000125797 (4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid)

PDB for CFc000125797 (4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid)

3D PDB for CFc000125797 (4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid)

SMILES for CFc000125797 (4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid)

INCHI for CFc000125797 (4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid)

Structure for CFc000125797 (4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid)

3D Structure for CFc000125797 (4-{[({[(6S,12aS)-4-(dimethylamino)-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}butanoic acid)