NP-MRD: Showing NP-Card for Meliazedarine R (NP0331860)

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Record Information

Version

2.0

Created at

2023-09-26 20:55:27 UTC

Updated at

2024-09-03 04:17:14 UTC

NP-MRD ID

NP0331860

Natural Product DOI

https://doi.org/10.57994/0966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Meliazedarine R

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 09262320552D          

 55 62  0  0  1  0            999 V2000
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 52 55  2  0  0  0  0
M  END


  Mrv2104 09262320552D          

 55 62  0  0  1  0            999 V2000
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 30 50  1  0  0  0  0
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 52 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H]3OC[C@]1(C)[C@@H](C[C@H](OC(=O)\C=C\C1=CC=CC=C1)[C@]2(C)[C@@H](CC(=O)OC)[C@@]1(C)[C@@H]3O[C@@H]2C[C@H](C(C)=C12)C1=COC=C1)OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H48O9/c1-27-31(30-20-21-50-25-30)22-32-39(27)45(4)33(23-38(48)49-5)44(3)35(54-37(47)19-17-29-14-10-7-11-15-29)24-34(43(2)26-51-40(41(43)44)42(45)52-32)53-36(46)18-16-28-12-8-6-9-13-28/h6-21,25,31-35,40-42H,22-24,26H2,1-5H3/b18-16+,19-17+/t31-,32-,33-,34-,35+,40-,41+,42-,43-,44+,45-/m1/s1

> <INCHI_KEY>
RHWNHMWWLRHGJW-DRTJFEQJSA-N

> <FORMULA>
C45H48O9

> <MOLECULAR_WEIGHT>
732.87

> <EXACT_MASS>
732.329833126

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
79.42802784299897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-12-{[(2E)-3-phenylprop-2-enoyl]oxy}-3,17-dioxapentacyclo[9.6.1.0^{2,9}.0^{4,8}.0^{15,18}]octadec-7-en-14-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
7.3715600563333314

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838716632272655

> <JCHEM_POLAR_SURFACE_AREA>
110.5

> <JCHEM_REFRACTIVITY>
202.24080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-12-{[(2E)-3-phenylprop-2-enoyl]oxy}-3,17-dioxapentacyclo[9.6.1.0^{2,9}.0^{4,8}.0^{15,18}]octadec-7-en-14-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-SEP-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-SEP-23         0                                  
HETATM    1  C   UNK     0       1.726   1.796   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.981   0.903   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   2.413   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.816   2.589   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.655   0.120   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.314   0.877   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.298   2.416   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.624   3.200   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.609   4.740   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.935   5.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.920   7.063   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.246   7.846   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.587   7.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.602   5.549   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.276   4.766   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.043   3.173   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.670  -1.420   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.012  -2.177   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.027  -3.717   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.701  -4.500   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.716  -6.040   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.057  -6.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.073  -8.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -9.093   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.429 -10.633   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.103 -11.416   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.762 -10.660   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.747  -9.120   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.360  -3.743   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.337  -1.394   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.568  -2.916   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.322   0.146   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       2.996  -0.637   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       5.456   1.188   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.926   0.727   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.252   1.510   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.406   0.491   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.794  -0.922   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.948  -1.941   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.803  -3.474   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.274  -1.158   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.687  -1.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.013  -0.987   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.168  -2.006   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.556  -3.419   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.023  -3.273   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.939   0.345   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.261  -0.776   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.751  -2.236   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.127  -1.818   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.515  -3.308   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.419  -4.390   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.807  -5.880   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.711  -6.961   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.934  -3.981   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   32                                             
CONECT    3    2    4                                                       
CONECT    4    3   34                                                       
CONECT    5    2    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    7                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   20                                                            
CONECT   30   18   31   32   50                                             
CONECT   31   30                                                            
CONECT   32   30    2   33   34                                             
CONECT   33   32                                                            
CONECT   34   32    4   35                                                  
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   47                                                  
CONECT   38   37   39   48                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   42                                                       
CONECT   47   41   37                                                       
CONECT   48   35   38   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   30   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₄₈O₉

Average Mass

732.8700 Da

Monoisotopic Mass

732.32983 Da

IUPAC Name

(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-12-{[(2E)-3-phenylprop-2-enoyl]oxy}-3,17-dioxapentacyclo[9.6.1.0^{2,9}.0^{4,8}.0^{15,18}]octadec-7-en-14-yl (2E)-3-phenylprop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H]3OC[C@]1(C)[C@@H](C[C@H](OC(=O)\C=C\C1=CC=CC=C1)[C@]2(C)[C@@H](CC(=O)OC)[C@@]1(C)[C@@H]3O[C@@H]2C[C@H](C(C)=C12)C1=COC=C1)OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C45H48O9/c1-27-31(30-20-21-50-25-30)22-32-39(27)45(4)33(23-38(48)49-5)44(3)35(54-37(47)19-17-29-14-10-7-11-15-29)24-34(43(2)26-51-40(41(43)44)42(45)52-32)53-36(46)18-16-28-12-8-6-9-13-28/h6-21,25,31-35,40-42H,22-24,26H2,1-5H3/b18-16+,19-17+/t31-,32-,33-,34-,35+,40-,41+,42-,43-,44+,45-/m1/s1

InChI Key

RHWNHMWWLRHGJW-DRTJFEQJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	15521328343@163.com	Not Available	Not Available	2023-09-26	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	15521328343@163.com	Not Available	Not Available	2023-09-26	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	15521328343@163.com	Not Available	Not Available	2023-09-26	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	15521328343@163.com	Not Available	Not Available	2023-09-26	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	15521328343@163.com	Not Available	Not Available	2023-09-26	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	15521328343@163.com	Not Available	Not Available	2023-09-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	15521328343@163.com	Not Available	Not Available	2023-09-26	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	7.37	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	110.5 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	202.24 m³·mol⁻¹	ChemAxon
Polarizability	79.43 Å³	ChemAxon
Number of Rings	8	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

Not Available

References

General References

Not Available

Showing NP-Card for Meliazedarine R (NP0331860)

MOL for NP0331860 (Meliazedarine R)

3D MOL for NP0331860 (Meliazedarine R)

3D SDF for NP0331860 (Meliazedarine R)

3D-SDF for NP0331860 (Meliazedarine R)

PDB for NP0331860 (Meliazedarine R)

3D PDB for NP0331860 (Meliazedarine R)

SMILES for NP0331860 (Meliazedarine R)

INCHI for NP0331860 (Meliazedarine R)

Structure for NP0331860 (Meliazedarine R)

3D Structure for NP0331860 (Meliazedarine R)