NP-MRD: Showing NP-Card for Halawanone B (NP0023845)

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Record Information

Version

1.0

Created at

2021-01-06 08:52:52 UTC

Updated at

2021-07-15 17:42:51 UTC

NP-MRD ID

NP0023845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Halawanone B

Provided By

NPAtlas

Description

Halawanone B is found in Streptomyces sp. It was first documented in 1998 (PMID: 9784158). Based on a literature review very few articles have been published on (11R,15R,17R)-2-hydroxy-5-[(2R,4R,6R)-4-hydroxy-6-methyl-5-oxooxan-2-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]Heptadeca-1(10),2,5,8-tetraene-4,7,13-trione (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121053D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242121053D          

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   -3.9240    2.5568    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    1.7931   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994    1.2293    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    2.8521   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30  2  1  0  0  0  0
 16  5  1  0  0  0  0
 26 21  1  0  0  0  0
 15  9  1  0  0  0  0
 26 11  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  1  0  0  0
  4 36  1  1  0  0  0
  6 37  1  0  0  0  0
 10 38  1  0  0  0  0
 14 39  1  0  0  0  0
 18 40  1  1  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  6  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 26 47  1  6  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  1  0  0  0
 29 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C(=C([H])C(=O)C2=C([H])C2=C1[C@]([H])(O[C@]1([H])C([H])([H])C(=O)O[C@]21[H])C([H])([H])[H])[C@]1([H])O[C@@]([H])(C(=O)[C@]([H])(O[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O9/c1-7-17-11(22-15(29-7)6-16(25)31-22)3-9-12(23)4-10(20(27)18(9)21(17)28)14-5-13(24)19(26)8(2)30-14/h3-4,7-8,13-15,22,24,28H,5-6H2,1-2H3/t7-,8-,13-,14-,15-,22-/m1/s1

> <INCHI_KEY>
YGVMUNHDZVDGIR-FEHICGGUSA-N

> <FORMULA>
C22H20O9

> <MOLECULAR_WEIGHT>
428.393

> <EXACT_MASS>
428.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78485695622203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11R,15R,17R)-2-hydroxy-5-[(2R,4R,6R)-4-hydroxy-6-methyl-5-oxooxan-2-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),2,5,8-tetraene-4,7,13-trione

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.1704200056666656

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.09263487426626

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6298102818603235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5708657893460902

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
104.65579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11R,15R,17R)-2-hydroxy-5-[(2R,4R,6R)-4-hydroxy-6-methyl-5-oxooxan-2-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),2,5,8-tetraene-4,7,13-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
   -5.6479   -2.2670   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   -1.0482   -0.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8804   -0.6533   -0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    0.4384    0.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0327    0.7052   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567    1.8797   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    2.2084   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    3.3445   -1.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524    1.1886   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    1.4382   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    0.4924   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -0.7521    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -1.0083    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -2.2368    0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -0.0573    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -0.3078    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.4105    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -1.7801    0.5968 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1208   -2.6047   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -1.0412    1.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751   -0.3285   -0.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6498    0.3676    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296    1.6098    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    2.3608    1.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    1.8243    0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.8475   -0.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3092    1.6554   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    1.3454    0.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5982    2.3775    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1205    0.0574   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2098   -0.0251   -0.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -3.1578   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915   -2.4201   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031   -2.1209   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130   -1.3318    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    0.1546    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    2.6780   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    2.4326   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -3.0002    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -2.4063    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -2.9248   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   -2.0670   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -3.5172   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014   -0.9706   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956    0.6436   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508   -0.2368    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033    1.1932   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    2.5568    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    1.7931   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994    1.2293    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    2.8521   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30  2  1  0
 16  5  1  0
 26 21  1  0
 15  9  1  0
 26 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  4 36  1  1
  6 37  1  0
 10 38  1  0
 14 39  1  0
 18 40  1  1
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  6
 22 45  1  0
 22 46  1  0
 26 47  1  6
 27 48  1  0
 27 49  1  0
 28 50  1  1
 29 51  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.648  -2.267  -0.961  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.128  -1.048  -0.235  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.880  -0.653  -0.701  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.478   0.438   0.070  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.033   0.705  -0.085  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.657   1.880  -0.536  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.223   2.208  -0.716  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.094   3.345  -1.148  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.752   1.189  -0.378  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.103   1.438  -0.526  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.063   0.492  -0.215  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.704  -0.752   0.259  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.358  -1.008   0.409  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.946  -2.237   0.879  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.402  -0.057   0.096  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.023  -0.308   0.247  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.448  -1.411   0.672  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.739  -1.780   0.597  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.121  -2.605  -0.591  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.863  -1.041   1.032  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.375  -0.329  -0.026  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.650   0.368   0.405  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.130   1.610   1.009  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.740   2.361   1.799  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.841   1.824   0.563  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.503   0.848  -0.406  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.309   1.655  -0.227  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.726   1.345   0.291  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.598   2.377   0.015  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.120   0.057  -0.323  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.210  -0.025  -0.852  0.00  0.00           O+0
HETATM   32  H   UNK     0      -5.069  -3.158  -0.665  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.691  -2.420  -0.617  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.703  -2.121  -2.059  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.013  -1.332   0.832  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.655   0.155   1.130  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.347   2.678  -0.816  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.371   2.433  -0.904  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.526  -3.000   1.137  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.449  -2.406   1.453  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.171  -2.925  -0.463  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.003  -2.067  -1.553  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.482  -3.517  -0.596  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.601  -0.971  -0.912  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.196   0.644  -0.521  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.251  -0.237   1.107  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.703   1.193  -1.433  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.924   2.557   0.306  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.399   1.793  -1.317  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.599   1.229   1.399  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.254   2.852  -0.783  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   30   35                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   27   36                                             
CONECT    5    4    6   16                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   39                                                       
CONECT   15   13   16    9                                                  
CONECT   16   15   17    5                                                  
CONECT   17   16                                                            
CONECT   18   12   19   20   40                                             
CONECT   19   18   41   42   43                                             
CONECT   20   18   21                                                       
CONECT   21   20   22   26   44                                             
CONECT   22   21   23   45   46                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   21   11   47                                             
CONECT   27    4   28   48   49                                             
CONECT   28   27   29   30   50                                             
CONECT   29   28   51                                                       
CONECT   30   28   31    2                                                  
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38   10                                                            
CONECT   39   14                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

RDKit          3D

51 55  0  0  0  0  0  0  0  0999 V2000
   -5.6479   -2.2670   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   -1.0482   -0.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8804   -0.6533   -0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    0.4384    0.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0327    0.7052   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567    1.8797   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    2.2084   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    3.3445   -1.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524    1.1886   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    1.4382   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    0.4924   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -0.7521    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -1.0083    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -2.2368    0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -0.0573    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -0.3078    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.4105    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -1.7801    0.5968 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1208   -2.6047   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -1.0412    1.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751   -0.3285   -0.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6498    0.3676    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296    1.6098    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    2.3608    1.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    1.8243    0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    0.8475   -0.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3092    1.6554   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    1.3454    0.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5982    2.3775    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1205    0.0574   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2098   -0.0251   -0.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -3.1578   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915   -2.4201   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031   -2.1209   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130   -1.3318    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    0.1546    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    2.6780   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    2.4326   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -3.0002    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -2.4063    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -2.9248   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   -2.0670   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -3.5172   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014   -0.9706   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956    0.6436   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508   -0.2368    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033    1.1932   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    2.5568    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    1.7931   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994    1.2293    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    2.8521   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30  2  1  0
 16  5  1  0
 26 21  1  0
 15  9  1  0
 26 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  4 36  1  1
  6 37  1  0
 10 38  1  0
 14 39  1  0
 18 40  1  1
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  6
 22 45  1  0
 22 46  1  0
 26 47  1  6
 27 48  1  0
 27 49  1  0
 28 50  1  1
 29 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₉

Average Mass

428.3930 Da

Monoisotopic Mass

428.11073 Da

IUPAC Name

(11R,15R,17R)-2-hydroxy-5-[(2R,4R,6R)-4-hydroxy-6-methyl-5-oxooxan-2-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),2,5,8-tetraene-4,7,13-trione

Traditional Name

(11R,15R,17R)-2-hydroxy-5-[(2R,4R,6R)-4-hydroxy-6-methyl-5-oxooxan-2-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),2,5,8-tetraene-4,7,13-trione

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](C[C@@H](O)C1=O)C1=CC(=O)C2=CC3=C([C@@H](C)O[C@@H]4CC(=O)O[C@H]34)C(O)=C2C1=O

InChI Identifier

InChI=1S/C22H20O9/c1-7-17-11(22-15(29-7)6-16(25)31-22)3-9-12(23)4-10(20(27)18(9)21(17)28)14-5-13(24)19(26)8(2)30-14/h3-4,7-8,13-15,22,24,28H,5-6H2,1-2H3/t7-,8-,13-,14-,15-,22-/m1/s1

InChI Key

YGVMUNHDZVDGIR-FEHICGGUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	9784158

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	1.78	ALOGPS
logP	1.17	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.63	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	104.66 m³·mol⁻¹	ChemAxon
Polarizability	42.78 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016545

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8653059

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10477650

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ford PW, Gadepalli M, Davidson BS: Halawanones A-D, new polycyclic quinones from a marine-derived streptomycete J Nat Prod. 1998 Oct;61(10):1232-6. doi: 10.1021/np980126y. [PubMed:9784158 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for Halawanone B (NP0023845)

MOL for NP0023845 (Halawanone B)

3D MOL for NP0023845 (Halawanone B)

3D SDF for NP0023845 (Halawanone B)

3D-SDF for NP0023845 (Halawanone B)

PDB for NP0023845 (Halawanone B)

3D PDB for NP0023845 (Halawanone B)

SMILES for NP0023845 (Halawanone B)

INCHI for NP0023845 (Halawanone B)

Structure for NP0023845 (Halawanone B)

3D Structure for NP0023845 (Halawanone B)