NP-MRD: Showing NP-Card for prenylemestrin C (NP0332108)

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Record Information

Version

1.0

Created at

2023-11-14 16:03:39 UTC

Updated at

2024-05-03 22:27:36 UTC

NP-MRD ID

NP0332108

Secondary Accession Numbers

None

Natural Product Identification

Common Name

prenylemestrin C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11142316032D          

 49 55  0  0  1  0            999 V2000
    1.4789   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -3.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -3.3769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4723   -3.3349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2113   -3.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -1.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -1.2668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0596   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9731   -3.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5 28  1  1  0  0  0
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 30  3  1  6  0  0  0
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 34 35  1  0  0  0  0
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 19 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 30 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 41 46  1  1  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 48  1  0  0  0  0
 29 49  2  0  0  0  0
M  END


  Mrv2104 11142316032D          

 49 55  0  0  1  0            999 V2000
    1.4789   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -3.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -3.3769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4723   -3.3349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2113   -3.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3831   -0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4464   -0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148   -0.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    1.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -2.0880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7096   -1.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7197   -2.8929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3623   -3.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1521   -2.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
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  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 20  2  0  0  0  0
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 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 48  1  0  0  0  0
 29 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332108

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@H]3OC(=O)C4=CC(OC5=CC(=CC=C5O)[C@H](O)[C@@]56S[C@@]([H])(CS[C@@]([C@H](O)C1=COC=C3)(N2C5=O)C(=O)N6C)C(C)(C)O)=C(OC)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C32H32N2O11S2/c1-30(2,41)23-14-46-32-26(37)17-13-43-10-9-20-24(17)34(32)29(40)31(47-23,33(3)28(32)39)25(36)15-5-7-18(35)21(11-15)44-22-12-16(27(38)45-20)6-8-19(22)42-4/h5-13,20,23-26,35-37,41H,14H2,1-4H3/t20-,23-,24-,25-,26+,31+,32+/m0/s1

> <INCHI_KEY>
KXIWTCHYWRCSPW-VXAQZUASSA-N

> <FORMULA>
C32H32N2O11S2

> <MOLECULAR_WEIGHT>
684.73

> <EXACT_MASS>
684.144752206

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
66.19955842808238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,9S,23S,24R,26R,34R)-19,23,34-trihydroxy-26-(2-hydroxypropan-2-yl)-15-methoxy-30-methyl-6,10,17-trioxa-25,28-dithia-2,30-diazaheptacyclo[22.4.2.1^{1,4}.1^{2,24}.1^{12,16}.1^{18,22}.0^{3,9}]tetratriaconta-4,7,12(33),13,15,18(32),19,21-octaene-11,29,31-trione

> <JCHEM_LOGP>
1.8013871473333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.820856573651948

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.364203798419288

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9411029161053195

> <JCHEM_POLAR_SURFACE_AREA>
175.53

> <JCHEM_REFRACTIVITY>
170.20140000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,9S,23S,24R,26R,34R)-19,23,34-trihydroxy-26-(2-hydroxypropan-2-yl)-15-methoxy-30-methyl-6,10,17-trioxa-25,28-dithia-2,30-diazaheptacyclo[22.4.2.1^{1,4}.1^{2,24}.1^{12,16}.1^{18,22}.0^{3,9}]tetratriaconta-4,7,12(33),13,15,18(32),19,21-octaene-11,29,31-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-NOV-23         0                                  
HETATM    1  O   UNK     0       2.761  -9.044   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.607  -7.474   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.911  -7.256   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.677  -8.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.420  -6.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.882  -6.225   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.394  -7.229   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.481  -4.738   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.981  -4.253   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.513  -2.808   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.715  -1.491   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.812  -1.294   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.919  -2.365   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.899  -0.483   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.853   0.726   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.216   1.443   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.646   2.013   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.855   1.059   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.300  -0.065   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.634  -0.465   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.868  -1.298   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.445  -0.354   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.203  -1.035   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.994  -0.081   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.201   2.233   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.771  -3.898   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       3.191  -3.301   0.000  0.00  0.00           H+0
HETATM   28  N   UNK     0       2.970  -4.865   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.490  -4.622   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.461  -5.818   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.943  -5.400   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.143  -6.813   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.213  -4.081   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.705  -4.460   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.780  -3.358   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.363  -1.875   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.844  -1.214   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.870  -1.496   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.795  -2.599   0.000  0.00  0.00           C+0
HETATM   40  S   UNK     0       6.442  -6.193   0.000  0.00  0.00           S+0
HETATM   41  C   UNK     0       5.892  -7.631   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.984  -9.055   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.346 -10.104   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.873 -10.538   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.335  -8.193   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0       7.416  -7.410   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0       4.487  -8.259   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0       3.048  -7.710   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0       5.884  -4.059   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3                                                            
CONECT    5    2    6   28   48                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   38                                                       
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   16                                                       
CONECT   25   15                                                            
CONECT   26   13    8   27   28                                             
CONECT   27   26                                                            
CONECT   28    5   26   29                                                  
CONECT   29   28   30   49                                                  
CONECT   30   29    3   31   40                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   19   39                                                  
CONECT   39   38   33                                                       
CONECT   40   30   41                                                       
CONECT   41   40   42   46   47                                             
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   41   48                                                       
CONECT   48   47    5                                                       
CONECT   49   29                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₂N₂O₁₁S₂

Average Mass

684.7300 Da

Monoisotopic Mass

684.14475 Da

IUPAC Name

(1R,3S,9S,23S,24R,26R,34R)-19,23,34-trihydroxy-26-(2-hydroxypropan-2-yl)-15-methoxy-30-methyl-6,10,17-trioxa-25,28-dithia-2,30-diazaheptacyclo[22.4.2.1^{1,4}.1^{2,24}.1^{12,16}.1^{18,22}.0^{3,9}]tetratriaconta-4,7,12(33),13,15,18(32),19,21-octaene-11,29,31-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@H]3OC(=O)C4=CC(OC5=CC(=CC=C5O)[C@H](O)[C@@]56S[C@@]([H])(CS[C@@]([C@H](O)C1=COC=C3)(N2C5=O)C(=O)N6C)C(C)(C)O)=C(OC)C=C4

InChI Identifier

InChI=1S/C32H32N2O11S2/c1-30(2,41)23-14-46-32-26(37)17-13-43-10-9-20-24(17)34(32)29(40)31(47-23,33(3)28(32)39)25(36)15-5-7-18(35)21(11-15)44-22-12-16(27(38)45-20)6-8-19(22)42-4/h5-13,20,23-26,35-37,41H,14H2,1-4H3/t20-,23-,24-,25-,26+,31+,32+/m0/s1

InChI Key

KXIWTCHYWRCSPW-VXAQZUASSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2024-05-03	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2023-11-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2023-11-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2023-11-14	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2023-11-14	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2023-11-14	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2023-11-14	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.132470967, CD₃OD, simulated)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2024-05-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
nidulans		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	1.8	ChemAxon
pKa (Strongest Acidic)	8.36	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	175.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	170.2 m³·mol⁻¹	ChemAxon
Polarizability	66.2 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Not Available

Showing NP-Card for prenylemestrin C (NP0332108)

MOL for NP0332108 (prenylemestrin C)

3D MOL for NP0332108 (prenylemestrin C)

3D SDF for NP0332108 (prenylemestrin C)

3D-SDF for NP0332108 (prenylemestrin C)

PDB for NP0332108 (prenylemestrin C)

3D PDB for NP0332108 (prenylemestrin C)

SMILES for NP0332108 (prenylemestrin C)

INCHI for NP0332108 (prenylemestrin C)

Structure for NP0332108 (prenylemestrin C)

3D Structure for NP0332108 (prenylemestrin C)