NP-MRD: Showing NP-Card for Paripolin A (NP0331588)

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Record Information

Version

1.0

Created at

2023-04-18 04:00:27 UTC

Updated at

2024-04-19 09:46:53 UTC

NP-MRD ID

NP0331588

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paripolin A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304182306002D          

 36 41  0  0  1  0            999 V2000
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -2.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5135   -1.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7040   -3.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6210   -1.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8979   -2.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3276   -2.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  6  0  0  0
  3 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 13 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  6  0  0  0
 23 36  2  0  0  0  0
M  END


  Mrv1652304182306002D          

 36 41  0  0  1  0            999 V2000
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -2.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5135   -1.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7040   -3.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6210   -1.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8979   -2.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3276   -2.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  6  0  0  0
  3 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 13 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  6  0  0  0
 23 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@H]3O[C@@]4(OC[C@H](CO)C[C@@H]4O)[C@@H](C)[C@]3([H])[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O5/c1-15-24-22(32-27(15)23(30)10-16(13-28)14-31-27)12-21-19-5-4-17-11-18(29)6-8-25(17,2)20(19)7-9-26(21,24)3/h11,15-16,19-24,28,30H,4-10,12-14H2,1-3H3/t15-,16-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
KNMRKBQNJDWMFV-DZKZUQQGSA-N

> <FORMULA>
C27H40O5

> <MOLECULAR_WEIGHT>
444.612

> <EXACT_MASS>
444.287574388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.82633191164287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2S,2'S,3S,4'S,5S,7'S,8'R,9'S,12'S,13'R)-3-hydroxy-5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-17'-en-16'-one

> <JCHEM_LOGP>
3.253227371333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.402789064256712

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.221931639420422

> <JCHEM_PKA_STRONGEST_BASIC>
-2.626510851306673

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
122.29549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'S,3S,4'S,5S,7'S,8'R,9'S,12'S,13'R)-3-hydroxy-5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-17'-en-16'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-23         0                                  
HETATM    1  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.048  -6.825   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.056  -4.942   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.159  -2.752   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      18.114  -5.903   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      17.959  -3.240   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      20.343  -4.437   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      13.678  -5.069   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4   10   12                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   32                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   28                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   17   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   15   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   13    2   35                                             
CONECT   35   34                                                            
CONECT   36   23                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₅

Average Mass

444.6120 Da

Monoisotopic Mass

444.28757 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@H]3O[C@@]4(OC[C@H](CO)C[C@@H]4O)[C@@H](C)[C@]3([H])[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C27H40O5/c1-15-24-22(32-27(15)23(30)10-16(13-28)14-31-27)12-21-19-5-4-17-11-18(29)6-8-25(17,2)20(19)7-9-26(21,24)3/h11,15-16,19-24,28,30H,4-10,12-14H2,1-3H3/t15-,16-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

InChI Key

KNMRKBQNJDWMFV-DZKZUQQGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, CDCl3, experimental)	ybwanjf@163.com	Not Available	Not Available	2023-04-18	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, CDCl3, experimental)	ybwanjf@163.com	Not Available	Not Available	2023-04-18	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, CDCl3, experimental)	ybwanjf@163.com	Not Available	Not Available	2023-04-18	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	ybwanjf@163.com	Not Available	Not Available	2023-04-18	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

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Paripolin A (NP0331588)

MOL for NP0331588 (Paripolin A)

3D MOL for NP0331588 (Paripolin A)

3D SDF for NP0331588 (Paripolin A)

3D-SDF for NP0331588 (Paripolin A)

PDB for NP0331588 (Paripolin A)

3D PDB for NP0331588 (Paripolin A)

SMILES for NP0331588 (Paripolin A)

INCHI for NP0331588 (Paripolin A)

Structure for NP0331588 (Paripolin A)

3D Structure for NP0331588 (Paripolin A)