NP-MRD: Showing NP-Card for 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione (NP0245272)

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Record Information

Version

2.0

Created at

2022-09-07 06:17:43 UTC

Updated at

2022-09-07 06:17:43 UTC

NP-MRD ID

NP0245272

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione

Description

7,16-Diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-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 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208172D          

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M  END

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M  END


  Mrv1652309072208172D          

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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245272

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC(C)C(=O)C=CC(C)=CC(C)C(CC)OC(=O)CC(O)C(C)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O9/c1-8-20-13-16(4)21(30)11-10-15(3)12-17(5)23(9-2)37-24(32)14-22(31)18(6)28(20)38-29-27(35)26(34)25(33)19(7)36-29/h10-12,16-20,22-23,25-29,31,33-35H,8-9,13-14H2,1-7H3

> <INCHI_KEY>
HVTQLPWTUIEUBT-UHFFFAOYSA-N

> <FORMULA>
C29H48O9

> <MOLECULAR_WEIGHT>
540.694

> <EXACT_MASS>
540.329833126

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.30251128576418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione

> <JCHEM_LOGP>
3.4615242959999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.25485149867908

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.222571994716452

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9687733946449786

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
143.54130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    3   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   29   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₉

Average Mass

540.6940 Da

Monoisotopic Mass

540.32983 Da

IUPAC Name

7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione

Traditional Name

7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione

CAS Registry Number

Not Available

SMILES

CCC1CC(C)C(=O)C=CC(C)=CC(C)C(CC)OC(=O)CC(O)C(C)C1OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H48O9/c1-8-20-13-16(4)21(30)11-10-15(3)12-17(5)23(9-2)37-24(32)14-22(31)18(6)28(20)38-29-27(35)26(34)25(33)19(7)36-29/h10-12,16-20,22-23,25-29,31,33-35H,8-9,13-14H2,1-7H3

InChI Key

HVTQLPWTUIEUBT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
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
logP	3.46	ChemAxon
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.54 m³·mol⁻¹	ChemAxon
Polarizability	58.3 Å³	ChemAxon
Number of Rings	2	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

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

162954471

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione (NP0245272)

MOL for NP0245272 (7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione)

3D MOL for NP0245272 (7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione)

3D SDF for NP0245272 (7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione)

3D-SDF for NP0245272 (7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione)

PDB for NP0245272 (7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione)

3D PDB for NP0245272 (7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione)

SMILES for NP0245272 (7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione)

INCHI for NP0245272 (7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione)

Structure for NP0245272 (7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione)

3D Structure for NP0245272 (7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione)