ChemFOnt: Showing chemical card for 2-[(2S)-2-hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(E)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetic acid (CFc000125004)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:51:32 UTC

Chemfont ID

CFc000125004

Molecule Identification

Common Name

2-[(2S)-2-hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(E)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetic acid

Definition

2-[(2s)-2-hydroxy-6-[(5e)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(e)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (1r,9s,12s,16z,24e,26e,28z,32s)-1,18-dihydroxy-19,30-dimethoxy-12-{1-[(1s)-3-methoxy-4-oxocyclohexyl]propan-2-yl}-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone. It is generated by EC.3.5.2.X enzyme via a hydrolysis-of-cyclic-tertiary-carboxamide-pattern-1 reaction. This hydrolysis-of-cyclic-tertiary-carboxamide-pattern-1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2S)-2-Hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(e)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetate	Generator

Chemical Formula

C₅₁H₇₉NO₁₄

Average Molecular Weight

930.186

Monoisotopic Molecular Weight

929.550056228

IUPAC Name

Traditional Name

[(2S)-2-hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(E)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl](oxo)acetic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C([H])=C(C)C([H])(CC1([H])CCC([H])(C)[C@](O)(O1)C(=O)C(O)=O)OC)C([H])=C([H])C([H])(C)CC([H])(C)C(=O)C([H])(OC)C([H])(O)C(C)=C([H])C([H])(C)C(=O)CC([H])(OC(=O)C1([H])CCCCN1)C([H])(C)CC1([H])CCC(=O)C([H])(C1)OC

InChI Identifier

InChI=1S/C51H79NO14/c1-30(16-12-11-13-17-31(2)42(62-8)28-38-21-19-36(7)51(61,66-38)48(57)49(58)59)24-34(5)45(55)47(64-10)46(56)35(6)25-32(3)41(54)29-43(65-50(60)39-18-14-15-23-52-39)33(4)26-37-20-22-40(53)44(27-37)63-9/h11-13,16-17,25,30,32-34,36-39,42-44,46-47,52,56,61H,14-15,18-24,26-29H2,1-10H3,(H,58,59)/b13-11+,16-12?,31-17?,35-25?/t30?,32?,33?,34?,36?,37?,38?,39?,42?,43?,44?,46?,47?,51-/m0/s1

InChI Key

BZIGKRLRZYPURW-METOEDONSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Piperidinecarboxylic acid
Alpha-keto acid
Beta-hydroxy ketone
Dicarboxylic acid or derivatives
Keto acid
Monosaccharide
Oxane
Piperidine
Alpha-hydroxy ketone
Carboxylic acid ester
Amino acid
Hemiacetal
Ketone
Cyclic ketone
Secondary alcohol
Secondary amine
Organoheterocyclic compound
Azacycle
Carboxylic acid
Dialkyl ether
Secondary aliphatic amine
Ether
Oxacycle
Organopnictogen compound
Amine
Alcohol
Organooxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0144595)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0008 g/L	ALOGPS
logP	5.07	ALOGPS
logP	5.57	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	6.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	221.29 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	252.84 m³·mol⁻¹	ChemAxon
Polarizability	104.03 Å³	ChemAxon
Number of Rings	3	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

HMDB0144595

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 2-[(2S)-2-hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(E)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetic acid (CFc000125004)

MOL for CFc000125004 (2-[(2S)-2-hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(E)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetic acid)

3D MOL for CFc000125004 (2-[(2S)-2-hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(E)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetic acid)

3D SDF for CFc000125004 (2-[(2S)-2-hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(E)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetic acid)

3D-SDF for CFc000125004 (2-[(2S)-2-hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(E)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetic acid)

PDB for CFc000125004 (2-[(2S)-2-hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(E)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetic acid)

3D PDB for CFc000125004 (2-[(2S)-2-hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(E)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetic acid)

SMILES for CFc000125004 (2-[(2S)-2-hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(E)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetic acid)

INCHI for CFc000125004 (2-[(2S)-2-hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(E)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetic acid)

Structure for CFc000125004 (2-[(2S)-2-hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(E)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetic acid)

3D Structure for CFc000125004 (2-[(2S)-2-hydroxy-6-[(5E)-14-hydroxy-2,13-dimethoxy-21-[(3-methoxy-4-oxocyclohexyl)methyl]-3,9,11,15,17-pentamethyl-12,18-dioxo-20-[(E)-piperidine-2-carbonyloxy]docosa-3,5,7,15-tetraen-1-yl]-3-methyloxan-2-yl]-2-oxoacetic acid)