ChemFOnt: Showing chemical card for (4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid (CFc000108080)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:26:15 UTC

Chemfont ID

CFc000108080

Molecule Identification

Common Name

(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid

Definition

(4-{2-[(1s,16z,24e,26e,28z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (1s,16z,24e,26e,28z)-12-[1-(2,4-dihydroxy-3-methoxycyclohexyl)propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-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 Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0,]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonate	Generator
(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0,]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulphonate	Generator
(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0,]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulphonic acid	Generator
(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonate	Generator
(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulphonate	Generator
(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulphonic acid	Generator

Chemical Formula

C₅₁H₇₉NO₁₇S

Average Molecular Weight

1010.24

Monoisotopic Molecular Weight

1009.506871262

IUPAC Name

(4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid

Traditional Name

CAS Registry Number

None

SMILES

[H]/C1=C(/[H])\C(\[H])=C(C)/C([H])(CC2([H])CCC([H])(C)[C@](O)(O2)C(=O)C(=O)N2CCCCC2([H])C(=O)OC([H])(CC(=O)C([H])(C)\C([H])=C(C)/C([H])(O)C([H])(OC)C(=O)C([H])(C)CC([H])(C)\C([H])=C\1/[H])C([H])(C)CC1([H])CCC([H])(OS(O)(=O)=O)C([H])(OC)C1([H])O)OC

InChI Identifier

InChI=1S/C51H79NO17S/c1-29-16-12-11-13-17-30(2)41(64-8)27-37-21-19-35(7)51(60,68-37)48(57)49(58)52-23-15-14-18-38(52)50(59)67-42(32(4)26-36-20-22-40(69-70(61,62)63)46(65-9)45(36)56)28-39(53)31(3)25-34(6)44(55)47(66-10)43(54)33(5)24-29/h11-13,16-17,25,29,31-33,35-38,40-42,44-47,55-56,60H,14-15,18-24,26-28H2,1-10H3,(H,61,62,63)/b13-11+,16-12+,30-17-,34-25-/t29?,31?,32?,33?,35?,36?,37?,38?,40?,41?,42?,44?,45?,46?,47?,51-/m0/s1

InChI Key

HIKNBPLEQNOKKA-SLMRZHLISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolide
Alpha-amino acid or derivatives
Cyclohexanol
Cyclitol or derivatives
Oxane
Piperidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Tertiary carboxylic acid amide
Cyclic alcohol
Organic sulfuric acid or derivatives
Cyclic ketone
Carboxamide group
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Ketone
Lactam
Lactone
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Alcohol
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0127671)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	2.53	ALOGPS
logP	4.99	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	259.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	261.94 m³·mol⁻¹	ChemAxon
Polarizability	107.38 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

HMDB0127671

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086532

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

131834007

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid (CFc000108080)

MOL for CFc000108080 ((4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid)

3D MOL for CFc000108080 ((4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid)

3D SDF for CFc000108080 ((4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid)

3D-SDF for CFc000108080 ((4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid)

PDB for CFc000108080 ((4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid)

3D PDB for CFc000108080 ((4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid)

SMILES for CFc000108080 ((4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid)

INCHI for CFc000108080 ((4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid)

Structure for CFc000108080 ((4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid)

3D Structure for CFc000108080 ((4-{2-[(1S,16Z,24E,26E,28Z)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl}-3-hydroxy-2-methoxycyclohexyl)oxidanesulfonic acid)