Showing chemical card for (6S,12aR)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,12-dione (CFc000124381)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:50:35 UTC

Chemfont ID

CFc000124381

Molecule Identification

Common Name

(6S,12aR)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,12-dione

Definition

(6s,12ar)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,12-dione is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (6s,12ar)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,12-dioxo-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-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

MOL for CFc000124381 ((6S,12aR)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,12-dione)

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3D MOL for CFc000124381 ((6S,12aR)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,12-dione)

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3D SDF for CFc000124381 ((6S,12aR)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,12-dione)

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3D-SDF for CFc000124381 ((6S,12aR)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,12-dione)

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PDB for CFc000124381 ((6S,12aR)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,12-dione)

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3D PDB for CFc000124381 ((6S,12aR)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,12-dione)

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SMILES for CFc000124381 ((6S,12aR)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,12-dione)

[H]C1(O)CC(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(C=CC=C4O)[C@@](C)(O)C3([H])C([H])(O)C2([H])C1(O)N(C)C

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INCHI for CFc000124381 ((6S,12aR)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,12-dione)

InChI=1S/C21H25NO9/c1-19(29)8-5-4-6-9(23)12(8)15(26)13-14(19)16(27)17-20(30,18(13)28)10(24)7-11(25)21(17,31)22(2)3/h4-6,11,14,16-17,23,25-27,29-31H,7H2,1-3H3/t11?,14?,16?,17?,19-,20+,21?/m1/s1

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Structure for CFc000124381 ((6S,12aR)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,12-dione)

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3D Structure for CFc000124381 ((6S,12aR)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,12-dione)

Synonyms

Not Available

Chemical Formula

C₂₁H₂₅NO₉

Average Molecular Weight

435.429

Monoisotopic Molecular Weight

435.152931389

IUPAC Name

(6S,12aR)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-1,2,3,4,4a,5,5a,6,12,12a-decahydrotetracene-1,12-dione

Traditional Name

(6S,12aR)-4-(dimethylamino)-3,4,5,6,10,11,12a-heptahydroxy-6-methyl-3,4a,5,5a-tetrahydro-2H-tetracene-1,12-dione

CAS Registry Number

Not Available

SMILES

[H]C1(O)CC(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(C=CC=C4O)[C@@](C)(O)C3([H])C([H])(O)C2([H])C1(O)N(C)C

InChI Identifier

InChI=1S/C21H25NO9/c1-19(29)8-5-4-6-9(23)12(8)15(26)13-14(19)16(27)17-20(30,18(13)28)10(24)7-11(25)21(17,31)22(2)3/h4-6,11,14,16-17,23,25-27,29-31H,7H2,1-3H3/t11?,14?,16?,17?,19-,20+,21?/m1/s1

InChI Key

WLXNZZWVSGWIID-TWEVTTKYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

1-hydroxy-4-unsubstituted benzenoids
1-hydroxy-2-unsubstituted benzenoids
Vinylogous acids
Tertiary alcohols
Secondary alcohols
Ketones
Hemiaminals
Cyclic alcohols and derivatives
Polyols
Enols
Organopnictogen compounds
Organic oxides
Hydrocarbon derivatives

Substituents

1-naphthol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclic alcohol
Vinylogous acid
Tertiary alcohol
Hemiaminal
Ketone
Secondary alcohol
Alkanolamine
Enol
Polyol
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0143972)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	12.9 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	-2.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	5.39	ChemAxon
pKa (Strongest Basic)	6.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	107.25 m³·mol⁻¹	ChemAxon
Polarizability	42.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0143972

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