NP-MRD: Showing NP-Card for Phorbaketal G (NP0043954)

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Record Information

Version

1.0

Created at

2021-06-22 17:42:36 UTC

Updated at

2021-06-22 17:42:36 UTC

NP-MRD ID

NP0043954

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phorbaketal G

Description

Phorbaketal G is found in Monanchora QM G331990. It was first documented in 2013 (PMID: 23360104).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119422D          

 36 38  0  0  1  0            999 V2000
    2.3162    2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0  0  0  0
M  END

NP0043954
     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306222119422D          

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M  END
> <DATABASE_ID>
NP0043954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@H](OC(C)=O)C(C)=C[C@@]1([H])O[C@]1(O[C@@H](CC(C)=C1)C=C(C)CC=CC(C)(C)OO)C=C2CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O7/c1-17(8-7-9-26(5,6)34-30)10-22-11-18(2)14-27(32-22)15-21(16-28)23-13-24(31-20(4)29)19(3)12-25(23)33-27/h7,9-10,12,14-15,22-25,28,30H,8,11,13,16H2,1-6H3/t22-,23-,24+,25-,27+/m1/s1

> <INCHI_KEY>
YGBUJACBKXHYOB-NUPXYHBHSA-N

> <FORMULA>
C27H38O7

> <MOLECULAR_WEIGHT>
474.594

> <EXACT_MASS>
474.261753564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.66348442037935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aR,6S,6'S,8aR)-6'-(6-hydroperoxy-2,6-dimethylhepta-1,4-dien-1-yl)-4-(hydroxymethyl)-4',7-dimethyl-4a,5,5',6,6',8a-hexahydrospiro[chromene-2,2'-pyran]-6-yl acetate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.9235020620000016

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.118468091129397

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.699918890009872

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7470545610337505

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
133.46380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,6S,6'S,8aR)-6'-(6-hydroperoxy-2,6-dimethylhepta-1,4-dien-1-yl)-4-(hydroxymethyl)-4',7-dimethyl-4a,5,5',6,6',8a-hexahydrospiro[chromene-2,2'-pyran]-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043954
     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
    7.4247    3.0147    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    1.5853    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7541    0.8353    1.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    1.1226    0.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -0.2490    0.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0948   -0.2314    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    0.8104    0.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1186    1.1701    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293    2.1429    2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    2.2909    2.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    0.6058    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.3667   -0.4549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8734   -1.7273    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -2.7502   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -4.0981    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -2.4459   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -1.1394   -1.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0782   -1.4216   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -1.0020   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -0.2412   -2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591   -1.2954    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -0.0154    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866    0.2530    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7698    1.5498    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7048    2.0287   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6842    2.5559    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4629    1.3640    2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4505    0.5151    2.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -0.0918   -1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -0.2809   -1.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026    0.2799   -1.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1722   -0.6070   -1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599   -0.8471   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -1.7660   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849    3.6172    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    3.1666   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8428    3.3128    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2122   -0.8039    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    0.0179    2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -1.2206    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    1.7167    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    1.7801    2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    3.1316    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    1.7292    3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    0.8149    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -1.8796    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -4.8001   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -4.6016   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -4.1288    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -2.3331   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -3.1864   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.8936   -2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -1.9750    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -0.8634   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    0.0938   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    0.6210   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -1.9074    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334   -1.9000   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072    0.6573    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258   -0.4561    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7106    1.6502    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7590    3.1268   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3779    1.7016   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    2.2620    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1371    3.5511    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    2.6124    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2603   -0.3672    2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    1.1877   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277   -1.0727   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781   -1.8633   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   -2.7404   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434   -1.3054   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 17 29  1  0
 12 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  5  1  0
 31  7  1  0
 29 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  1
  6 39  1  0
  6 40  1  0
  7 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  6
 18 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 28 67  1  0
 31 68  1  6
 32 69  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  H   UNK     0       4.324   4.590   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.818   4.960   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.313   5.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.381   4.220   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.876   4.590   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.944   3.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.439   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.517   2.001   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.954   2.740   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.022   1.631   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.459   2.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.391   3.480   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       6.886   3.850   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0       3.896   3.110   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.829   4.220   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.401   2.740   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.907   2.370   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.161   3.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.266   4.960   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.802   6.069   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.761   5.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.479   0.891   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.015   0.521   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.083   1.631   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.443  -0.959   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.375  -2.068   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.802  -3.548   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.266  -4.658   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.844  -5.725   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.376  -3.590   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  -5.767   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.829  -5.397   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.256   5.699   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.751   6.069   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.178   7.549   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.673   7.919   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12   34                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    2   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   21   33                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15                                                       
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31                                                            
CONECT   33   15   34                                                       
CONECT   34   33    2   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    NP0043954
HETATM    1  C1  UNL     1       7.425   3.015   0.732  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.005   1.585   0.859  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.754   0.835   1.538  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.841   1.123   0.250  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.477  -0.249   0.397  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.095  -0.231   1.067  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.320   0.810   0.247  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.119   1.170   1.007  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.129   2.143   2.142  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.868   2.291   2.671  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.990   0.606   0.666  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.927  -0.367  -0.455  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.873  -1.727   0.217  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.307  -2.750  -0.400  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.207  -4.098   0.164  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.244  -2.446  -1.743  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.011  -1.139  -1.537  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.078  -1.422  -0.555  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.301  -1.002  -0.771  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.591  -0.241  -2.014  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.359  -1.295   0.226  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.909  -0.015   0.721  1.00  0.00           C  
HETATM   23  C20 UNL     1      -6.187   0.253   0.558  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.770   1.550   1.054  1.00  0.00           C  
HETATM   25  C22 UNL     1      -7.705   2.029  -0.042  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.684   2.556   1.271  1.00  0.00           C  
HETATM   27  O4  UNL     1      -7.463   1.364   2.244  1.00  0.00           O  
HETATM   28  O5  UNL     1      -8.450   0.515   2.091  1.00  0.00           O  
HETATM   29  O6  UNL     1      -0.275  -0.092  -1.118  1.00  0.00           O  
HETATM   30  O7  UNL     1       1.895  -0.281  -1.380  1.00  0.00           O  
HETATM   31  C24 UNL     1       3.103   0.280  -1.106  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.172  -0.607  -1.624  1.00  0.00           C  
HETATM   33  C26 UNL     1       5.260  -0.847  -0.932  1.00  0.00           C  
HETATM   34  C27 UNL     1       6.293  -1.766  -1.547  1.00  0.00           C  
HETATM   35  H1  UNL     1       6.485   3.617   0.594  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.130   3.167  -0.103  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.843   3.313   1.715  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.212  -0.804   1.015  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.144   0.018   2.123  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.654  -1.221   0.833  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.992   1.717   0.274  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.847   1.780   2.896  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.429   3.132   1.708  1.00  0.00           H  
HETATM   44  H10 UNL     1       0.776   1.729   3.490  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.036   0.815   1.184  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.295  -1.880   1.204  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.988  -4.800  -0.226  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.766  -4.602  -0.066  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.300  -4.129   1.269  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.550  -2.333  -2.510  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.999  -3.186  -2.072  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.419  -0.894  -2.547  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.858  -1.975   0.345  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.428  -0.863  -2.936  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.647   0.094  -2.063  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.872   0.621  -2.118  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.922  -1.907   1.039  1.00  0.00           H  
HETATM   58  H24 UNL     1      -5.133  -1.900  -0.308  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.207   0.657   1.208  1.00  0.00           H  
HETATM   60  H26 UNL     1      -6.826  -0.456   0.067  1.00  0.00           H  
HETATM   61  H27 UNL     1      -8.711   1.650   0.177  1.00  0.00           H  
HETATM   62  H28 UNL     1      -7.759   3.127  -0.062  1.00  0.00           H  
HETATM   63  H29 UNL     1      -7.378   1.702  -1.046  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.062   2.262   2.130  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.137   3.551   1.467  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.054   2.612   0.346  1.00  0.00           H  
HETATM   67  H33 UNL     1      -8.260  -0.367   2.499  1.00  0.00           H  
HETATM   68  H34 UNL     1       3.154   1.188  -1.796  1.00  0.00           H  
HETATM   69  H35 UNL     1       4.028  -1.073  -2.632  1.00  0.00           H  
HETATM   70  H36 UNL     1       7.178  -1.863  -0.886  1.00  0.00           H  
HETATM   71  H37 UNL     1       5.823  -2.740  -1.741  1.00  0.00           H  
HETATM   72  H38 UNL     1       6.543  -1.305  -2.533  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   33   38
CONECT    6    7   39   40
CONECT    7    8   31   41
CONECT    8    9   11   11
CONECT    9   10   42   43
CONECT   10   44
CONECT   11   12   45
CONECT   12   13   29   30
CONECT   13   14   14   46
CONECT   14   15   16
CONECT   15   47   48   49
CONECT   16   17   50   51
CONECT   17   18   29   52
CONECT   18   19   19   53
CONECT   19   20   21
CONECT   20   54   55   56
CONECT   21   22   57   58
CONECT   22   23   23   59
CONECT   23   24   60
CONECT   24   25   26   27
CONECT   25   61   62   63
CONECT   26   64   65   66
CONECT   27   28
CONECT   28   67
CONECT   30   31
CONECT   31   32   68
CONECT   32   33   33   69
CONECT   33   34
CONECT   34   70   71   72
END

NP0043954
     RDKit          3D

72 74  0  0  0  0  0  0  0  0999 V2000
    7.4247    3.0147    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    1.5853    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7541    0.8353    1.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    1.1226    0.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -0.2490    0.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0948   -0.2314    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    0.8104    0.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1186    1.1701    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293    2.1429    2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    2.2909    2.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    0.6058    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.3667   -0.4549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8734   -1.7273    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -2.7502   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -4.0981    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -2.4459   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -1.1394   -1.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0782   -1.4216   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -1.0020   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -0.2412   -2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591   -1.2954    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -0.0154    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866    0.2530    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7698    1.5498    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7048    2.0287   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6842    2.5559    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4629    1.3640    2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4505    0.5151    2.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -0.0918   -1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -0.2809   -1.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026    0.2799   -1.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1722   -0.6070   -1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599   -0.8471   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -1.7660   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849    3.6172    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    3.1666   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8428    3.3128    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2122   -0.8039    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    0.0179    2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -1.2206    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    1.7167    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    1.7801    2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    3.1316    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    1.7292    3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    0.8149    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -1.8796    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -4.8001   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -4.6016   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -4.1288    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -2.3331   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -3.1864   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.8936   -2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -1.9750    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -0.8634   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    0.0938   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    0.6210   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -1.9074    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334   -1.9000   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072    0.6573    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258   -0.4561    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7106    1.6502    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7590    3.1268   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3779    1.7016   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    2.2620    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1371    3.5511    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    2.6124    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2603   -0.3672    2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    1.1877   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277   -1.0727   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781   -1.8633   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   -2.7404   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434   -1.3054   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 17 29  1  0
 12 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  5  1  0
 31  7  1  0
 29 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  1
  6 39  1  0
  6 40  1  0
  7 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  6
 18 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 28 67  1  0
 31 68  1  6
 32 69  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₇

Average Mass

474.5940 Da

Monoisotopic Mass

474.26175 Da

IUPAC Name

(2S,4aR,6S,6'S,8aR)-6'-(6-hydroperoxy-2,6-dimethylhepta-1,4-dien-1-yl)-4-(hydroxymethyl)-4',7-dimethyl-4a,5,5',6,6',8a-hexahydrospiro[chromene-2,2'-pyran]-6-yl acetate

Traditional Name

(2S,4aR,6S,6'S,8aR)-6'-(6-hydroperoxy-2,6-dimethylhepta-1,4-dien-1-yl)-4-(hydroxymethyl)-4',7-dimethyl-4a,5,5',6,6',8a-hexahydrospiro[chromene-2,2'-pyran]-6-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@H](OC(C)=O)C(C)=C[C@@]1([H])O[C@]1(O[C@@H](CC(C)=C1)C=C(C)CC=CC(C)(C)OO)C=C2CO

InChI Identifier

InChI=1S/C27H38O7/c1-17(8-7-9-26(5,6)34-30)10-22-11-18(2)14-27(32-22)15-21(16-28)23-13-24(31-20(4)29)19(3)12-25(23)33-27/h7,9-10,12,14-15,22-25,28,30H,8,11,13,16H2,1-6H3/t22-,23-,24+,25-,27+/m1/s1

InChI Key

YGBUJACBKXHYOB-NUPXYHBHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Monanchora QM G331990	Linigton's dataset	23360104

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	3.81	ALOGPS
logP	3.92	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	133.46 m³·mol⁻¹	ChemAxon
Polarizability	51.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Wang W, Mun B, Lee Y, Venkat Reddy M, Park Y, Lee J, Kim H, Hahn D, Chin J, Ekins M, Nam SJ, Kang H: Bioactive sesterterpenoids from a Korean sponge Monanchora sp. J Nat Prod. 2013 Feb 22;76(2):170-7. doi: 10.1021/np300573m. Epub 2013 Jan 29. [PubMed:23360104 ]

Showing NP-Card for Phorbaketal G (NP0043954)

MOL for NP0043954 (Phorbaketal G)

3D MOL for NP0043954 (Phorbaketal G)

3D SDF for NP0043954 (Phorbaketal G)

3D-SDF for NP0043954 (Phorbaketal G)

PDB for NP0043954 (Phorbaketal G)

3D PDB for NP0043954 (Phorbaketal G)

SMILES for NP0043954 (Phorbaketal G)

INCHI for NP0043954 (Phorbaketal G)

Structure for NP0043954 (Phorbaketal G)

3D Structure for NP0043954 (Phorbaketal G)