NP-MRD: Showing NP-Card for Meliazedarine U (NP0331855)

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Record Information

Version

1.0

Created at

2023-09-26 20:27:39 UTC

Updated at

2024-04-19 09:53:30 UTC

NP-MRD ID

NP0331855

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Meliazedarine U

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 09262320272D          

 52 60  0  0  1  0            999 V2000
    1.9043    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    1.7745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8178    2.5882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6192    2.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    3.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1955    3.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    4.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4698    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    2.6628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5422    3.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9526   -1.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4644   -0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 51 42  1  0  0  0  0
  2 51  1  0  0  0  0
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 51 52  1  6  0  0  0
M  END


  Mrv2104 09262320272D          

 52 60  0  0  1  0            999 V2000
    1.9043    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    1.7745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8178    2.5882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6192    2.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    3.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2782    4.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7851    1.7192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 51  1  0  0  0  0
 51 45  1  0  0  0  0
 51 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0331855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H]3OC[C@]1(C)[C@@H](C[C@H](OC(=O)C1=CC=CC=C1)[C@@]21CO[C@](O)(C(=O)OC)[C@@]1([H])[C@@](C)([C@@H]3O)[C@]12O[C@]1(C)[C@H]1C[C@@H]2O[C@@H]2OC=C[C@]12O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O14/c1-17(37)47-20-14-21(48-26(39)18-9-7-6-8-10-18)33-16-46-35(42,28(40)43-5)27(33)31(3,25(38)23-24(33)30(20,2)15-45-23)36-22-13-19(32(36,4)50-36)34(41)11-12-44-29(34)49-22/h6-12,19-25,27,29,38,41-42H,13-16H2,1-5H3/t19-,20-,21+,22+,23-,24+,25-,27+,29+,30-,31-,32-,33+,34+,35+,36+/m1/s1

> <INCHI_KEY>
WKGAIOMHFXVXAW-FMDKLDJVSA-N

> <FORMULA>
C36H42O14

> <MOLECULAR_WEIGHT>
698.718

> <EXACT_MASS>
698.257456032

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
51.045273349174025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,4S,5R,6S,7S,8R,11R,12R,14S,15S)-12-(acetyloxy)-14-(benzoyloxy)-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11R)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0^{2,6}.0^{9,11}]dodec-3-en-9-yl]-6,11-dimethyl-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecane-4-carboxylate

> <JCHEM_LOGP>
0.8126150733333324

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.267862133870914

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.429178457515826

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3957503925008283

> <JCHEM_POLAR_SURFACE_AREA>
189.04

> <JCHEM_REFRACTIVITY>
165.74480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,4S,5R,6S,7S,8R,11R,12R,14S,15S)-12-(acetyloxy)-14-(benzoyloxy)-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11R)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0^{2,6}.0^{9,11}]dodec-3-en-9-yl]-6,11-dimethyl-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecane-4-carboxylate

> <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       3.555   3.826   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.007   3.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.260   4.831   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.756   4.465   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.325   5.944   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.832   6.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.119   7.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.610   6.519   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.726   4.971   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.879   6.256   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.356   7.721   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.798   8.261   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.730   9.799   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.246  10.210   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.396   8.925   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.121   9.050   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.546   3.327   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.304   4.667   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.329   2.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.571   0.659   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       5.789   1.986   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       7.353  -0.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.415  -1.783   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.013   0.164   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.838   1.694   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.596  -2.008   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.378  -3.334   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.620  -4.675   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.403  -6.002   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.081  -4.689   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.056  -2.022   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.484  -0.750   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.734  -0.710   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.976  -2.051   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.436  -2.065   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.322  -3.406   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.862  -3.420   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.644  -2.093   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.886  -0.753   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.346  -0.738   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.758  -3.377   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.031   0.645   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.011  -0.509   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.599   0.105   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.746   1.638   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.206   1.623   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.423   2.950   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.181   4.291   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.448   0.283   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.570   3.168   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.249   1.972   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0       3.332   3.209   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   17   51                                             
CONECT    3    2    4    5    9                                             
CONECT    4    3    5                                                       
CONECT    5    3    4    6    7                                             
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11    7   13   16                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16   12                                                            
CONECT   17    2   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21   22   42                                             
CONECT   21   20                                                            
CONECT   22   20   23   24   26                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   22   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   34                                                            
CONECT   42   32   20   43   51                                             
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50   51                                             
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46                                                            
CONECT   50   45                                                            
CONECT   51   42    2   45   52                                             
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₂O₁₄

Average Mass

698.7180 Da

Monoisotopic Mass

698.25746 Da

IUPAC Name

methyl (1S,4S,5R,6S,7S,8R,11R,12R,14S,15S)-12-(acetyloxy)-14-(benzoyloxy)-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11R)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0^{2,6}.0^{9,11}]dodec-3-en-9-yl]-6,11-dimethyl-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecane-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H]3OC[C@]1(C)[C@@H](C[C@H](OC(=O)C1=CC=CC=C1)[C@@]21CO[C@](O)(C(=O)OC)[C@@]1([H])[C@@](C)([C@@H]3O)[C@]12O[C@]1(C)[C@H]1C[C@@H]2O[C@@H]2OC=C[C@]12O)OC(C)=O

InChI Identifier

InChI=1S/C36H42O14/c1-17(37)47-20-14-21(48-26(39)18-9-7-6-8-10-18)33-16-46-35(42,28(40)43-5)27(33)31(3,25(38)23-24(33)30(20,2)15-45-23)36-22-13-19(32(36,4)50-36)34(41)11-12-44-29(34)49-22/h6-12,19-25,27,29,38,41-42H,13-16H2,1-5H3/t19-,20-,21+,22+,23-,24+,25-,27+,29+,30-,31-,32-,33+,34+,35+,36+/m1/s1

InChI Key

WKGAIOMHFXVXAW-FMDKLDJVSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

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	0.81	ChemAxon
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	189.04 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.74 m³·mol⁻¹	ChemAxon
Polarizability	51.05 Å³	ChemAxon
Number of Rings	9	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 U (NP0331855)

MOL for NP0331855 (Meliazedarine U)

3D MOL for NP0331855 (Meliazedarine U)

3D SDF for NP0331855 (Meliazedarine U)

3D-SDF for NP0331855 (Meliazedarine U)

PDB for NP0331855 (Meliazedarine U)

3D PDB for NP0331855 (Meliazedarine U)

SMILES for NP0331855 (Meliazedarine U)

INCHI for NP0331855 (Meliazedarine U)

Structure for NP0331855 (Meliazedarine U)

3D Structure for NP0331855 (Meliazedarine U)