NP-MRD: Showing NP-Card for 8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (NP0216080)

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Record Information

Version

2.0

Created at

2022-09-05 15:54:36 UTC

Updated at

2022-09-05 15:54:36 UTC

NP-MRD ID

NP0216080

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

Description

8,16-Bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052217542D          

 73 77  0  0  0  0            999 V2000
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M  END


  Mrv1652309052217542D          

 73 77  0  0  0  0            999 V2000
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 22 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0216080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1C(C)OC(O)(CC1OC1CC(O)C(O)C(C)O1)C(C)C(O)C(C)C1OC(=O)C=CC=CC(C)C(OC(=O)C(C)=CC=CC1C)C(C)C(O)C(C)C1(O)CC(OC2CC(O)C(O)C(C)O2)C(CC)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C55H90O18/c1-14-38-34(10)72-54(64,25-42(38)68-45-23-40(56)49(61)36(12)66-45)32(8)47(59)30(6)51-28(4)20-18-21-29(5)53(63)71-52(27(3)19-16-17-22-44(58)70-51)31(7)48(60)33(9)55(65)26-43(39(15-2)35(11)73-55)69-46-24-41(57)50(62)37(13)67-46/h16-22,27-28,30-43,45-52,56-57,59-62,64-65H,14-15,23-26H2,1-13H3

> <INCHI_KEY>
LMEAUGPRDIBMKA-UHFFFAOYSA-N

> <FORMULA>
C55H90O18

> <MOLECULAR_WEIGHT>
1039.307

> <EXACT_MASS>
1038.612716058

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
114.38400381297966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

> <JCHEM_LOGP>
6.794202162666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.947839930581102

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.373987789728607

> <JCHEM_PKA_STRONGEST_BASIC>
-3.034777748937554

> <JCHEM_POLAR_SURFACE_AREA>
269.82

> <JCHEM_REFRACTIVITY>
270.49490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
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HETATM   57  C   UNK     0      -1.622   9.295   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.611   8.116   0.000  0.00  0.00           C+0
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HETATM   61  C   UNK     0      -1.798   4.628   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.184  -0.267   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.184  -1.807   0.000  0.00  0.00           C+0
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HETATM   67  C   UNK     0      -4.184  -6.427   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -5.518  -7.197   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -2.850  -7.197   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -2.850  -8.737   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -1.517  -6.427   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.183  -7.197   0.000  0.00  0.00           C+0
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CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   63                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   62                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   60                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   52                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   51                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   37                                                       
CONECT   46   35   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   32                                                       
CONECT   52   25   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   15   61                                                  
CONECT   61   60                                                            
CONECT   62    7   63                                                       
CONECT   63   62    3   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   73                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   65                                                       
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₉₀O₁₈

Average Mass

1039.3070 Da

Monoisotopic Mass

1038.61272 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1C(C)OC(O)(CC1OC1CC(O)C(O)C(C)O1)C(C)C(O)C(C)C1OC(=O)C=CC=CC(C)C(OC(=O)C(C)=CC=CC1C)C(C)C(O)C(C)C1(O)CC(OC2CC(O)C(O)C(C)O2)C(CC)C(C)O1

InChI Identifier

InChI=1S/C55H90O18/c1-14-38-34(10)72-54(64,25-42(38)68-45-23-40(56)49(61)36(12)66-45)32(8)47(59)30(6)51-28(4)20-18-21-29(5)53(63)71-52(27(3)19-16-17-22-44(58)70-51)31(7)48(60)33(9)55(65)26-43(39(15-2)35(11)73-55)69-46-24-41(57)50(62)37(13)67-46/h16-22,27-28,30-43,45-52,56-57,59-62,64-65H,14-15,23-26H2,1-13H3

InChI Key

LMEAUGPRDIBMKA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

162979945

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (NP0216080)

MOL for NP0216080 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D MOL for NP0216080 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D SDF for NP0216080 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D-SDF for NP0216080 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

PDB for NP0216080 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D PDB for NP0216080 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

SMILES for NP0216080 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

INCHI for NP0216080 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

Structure for NP0216080 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D Structure for NP0216080 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-hydroxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)