NP-MRD: Showing NP-Card for boletunone A, 15-methoxycyclocalopin (NP0038995)

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Record Information

Version

2.0

Created at

2021-06-20 21:32:54 UTC

Updated at

2021-06-30 00:12:05 UTC

NP-MRD ID

NP0038995

Secondary Accession Numbers

None

Natural Product Identification

Common Name

boletunone A, 15-methoxycyclocalopin

Provided By

JEOL Database JEOL Logo

Description

CHEMBL4170929 belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. boletunone A, 15-methoxycyclocalopin is found in Boletus calopus. boletunone A, 15-methoxycyclocalopin was first documented in 2004 (Kim, W.-G., et al.). Based on a literature review very few articles have been published on CHEMBL4170929.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123323D          

 45 47  0  0  0  0            999 V2000
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   -0.4576    2.5618   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123323D          

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M  END
> <DATABASE_ID>
NP0038995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)C(=C([H])C([H])([H])[C@]11[C@]2([H])[C@]([H])(O[C@]1(O[H])C([H])([H])[H])C(=O)OC([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O7/c1-8-6-22-14(19)12-10(8)16(15(2,20)23-12)5-4-9(7-21-3)11(17)13(16)18/h4,8,10,12-13,18,20H,5-7H2,1-3H3/t8-,10+,12+,13-,15-,16+/m1/s1

> <INCHI_KEY>
JUPUNRIPQRYKKX-INCSLFRDSA-N

> <FORMULA>
C16H22O7

> <MOLECULAR_WEIGHT>
326.345

> <EXACT_MASS>
326.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.38926687565805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2'R,3'aR,4'S,6S,7'aS)-2',6-dihydroxy-4-(methoxymethyl)-2',4'-dimethyl-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.019260984000000085

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.897762085836138

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.688769594533813

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7784744166536983

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
79.24220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2'R,3'aR,4'S,6S,7'aS)-2',6-dihydroxy-4-(methoxymethyl)-2',4'-dimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.5255    6.1240    2.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    4.9449    1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    4.2926    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    3.0476    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    2.5618   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    1.2764   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    0.3174   -0.6255 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9674    1.1762   -0.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1336    0.3936   -0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008    2.2997    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.6175    1.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -0.6176    0.6414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6581   -0.8468    1.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0005    0.2933    2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   -2.1281    2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -3.2768    1.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -3.1759    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -4.0451   -0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -1.9631    0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5358   -1.7867   -1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.7468   -1.7515 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2187   -0.3106   -3.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -1.2901   -1.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    5.8811    3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    6.5800    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885    6.8396    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    4.9812    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    4.0308    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    3.1153    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    1.5602   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    0.7776   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    1.6764   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    1.0105   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725   -0.2351    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -1.0012    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -0.0069    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    1.1685    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    0.5934    2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -2.0942    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -2.2854    2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -2.2228    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -0.0295   -3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    0.5167   -3.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399   -1.1381   -3.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -2.0980   -2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  7  1  0
 12 13  1  0
 19 17  1  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
  7  6  1  6
 17 18  2  0
  5  4  2  0
 10 11  2  0
  4 10  1  0
  4  3  1  0
 10  8  1  0
  3  2  1  0
  8  7  1  0
  2  1  1  0
 12 19  1  0
 13 14  1  0
  6  5  1  0
 12 34  1  1
  7 21  1  0
 21 22  1  0
  8  9  1  0
 21 20  1  0
 21 23  1  6
 20 19  1  0
 19 41  1  1
  6 30  1  0
  6 31  1  0
  5 29  1  0
  8 32  1  6
 15 39  1  0
 15 40  1  0
 13 35  1  6
  3 27  1  0
  3 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
  9 33  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.526   6.124   2.241  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.573   4.945   1.448  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.699   4.293   1.405  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.626   3.048   0.567  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.458   2.562  -0.060  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.524   1.276  -0.832  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.670   0.317  -0.626  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.967   1.176  -0.617  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.134   0.394  -0.367  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.901   2.300   0.423  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.893   2.618   1.081  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.644  -0.618   0.641  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.658  -0.847   1.442  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.000   0.293   2.402  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.485  -2.128   2.268  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.399  -3.277   1.422  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.277  -3.176   0.252  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.168  -4.045  -0.609  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.212  -1.963   0.124  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.536  -1.787  -1.261  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.707  -0.747  -1.752  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.219  -0.311  -3.119  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.598  -1.290  -1.922  0.00  0.00           O+0
HETATM   24  H   UNK     0      -0.255   5.881   3.273  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.519   6.580   2.239  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.189   6.840   1.822  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.437   4.981   0.977  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.999   4.031   2.426  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.395   3.115   0.007  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.599   1.560  -1.890  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.470   0.778  -0.596  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.115   1.676  -1.581  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.817   1.010  -0.033  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.373  -0.235   1.371  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.495  -1.001   0.750  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.793  -0.007   3.097  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.379   1.169   1.877  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.132   0.593   2.998  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.400  -2.094   2.914  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.356  -2.285   2.913  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.138  -2.223   0.649  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.276  -0.030  -3.093  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.632   0.517  -3.528  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.140  -1.138  -3.834  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.464  -2.098  -2.454  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   27   28                                             
CONECT    4    5   10    3                                                  
CONECT    5    4    6   29                                                  
CONECT    6    7    5   30   31                                             
CONECT    7   12    6    8   21                                             
CONECT    8   10    7    9   32                                             
CONECT    9    8   33                                                       
CONECT   10   11    4    8                                                  
CONECT   11   10                                                            
CONECT   12    7   13   19   34                                             
CONECT   13   12   15   14   35                                             
CONECT   14   13   36   37   38                                             
CONECT   15   16   13   39   40                                             
CONECT   16   17   15                                                       
CONECT   17   19   16   18                                                  
CONECT   18   17                                                            
CONECT   19   17   12   20   41                                             
CONECT   20   21   19                                                       
CONECT   21    7   22   20   23                                             
CONECT   22   21   42   43   44                                             
CONECT   23   21   45                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   19                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
   -0.5255    6.1240    2.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    4.9449    1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    4.2926    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    3.0476    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    2.5618   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    1.2764   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    0.3174   -0.6255 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9674    1.1762   -0.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1336    0.3936   -0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008    2.2997    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.6175    1.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -0.6176    0.6414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6581   -0.8468    1.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0005    0.2933    2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   -2.1281    2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -3.2768    1.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -3.1759    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -4.0451   -0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -1.9631    0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5358   -1.7867   -1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.7468   -1.7515 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2187   -0.3106   -3.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -1.2901   -1.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    5.8811    3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    6.5800    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885    6.8396    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    4.9812    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    4.0308    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    3.1153    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    1.5602   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    0.7776   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    1.6764   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    1.0105   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725   -0.2351    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -1.0012    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -0.0069    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    1.1685    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    0.5934    2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -2.0942    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -2.2854    2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -2.2228    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -0.0295   -3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    0.5167   -3.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399   -1.1381   -3.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -2.0980   -2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  7  1  0
 12 13  1  0
 19 17  1  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
  7  6  1  6
 17 18  2  0
  5  4  2  0
 10 11  2  0
  4 10  1  0
  4  3  1  0
 10  8  1  0
  3  2  1  0
  8  7  1  0
  2  1  1  0
 12 19  1  0
 13 14  1  0
  6  5  1  0
 12 34  1  1
  7 21  1  0
 21 22  1  0
  8  9  1  0
 21 20  1  0
 21 23  1  6
 20 19  1  0
 19 41  1  1
  6 30  1  0
  6 31  1  0
  5 29  1  0
  8 32  1  6
 15 39  1  0
 15 40  1  0
 13 35  1  6
  3 27  1  0
  3 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
  9 33  1  0
 23 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂O₇

Average Mass

326.3450 Da

Monoisotopic Mass

326.13655 Da

IUPAC Name

(1S,2'R,3'aR,4'S,6S,7'aS)-2',6-dihydroxy-4-(methoxymethyl)-2',4'-dimethyl-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione

Traditional Name

(1S,2'R,3'aR,4'S,6S,7'aS)-2',6-dihydroxy-4-(methoxymethyl)-2',4'-dimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=O)C(=C([H])C([H])([H])[C@]11[C@]2([H])[C@]([H])(O[C@]1(O[H])C([H])([H])[H])C(=O)OC([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C16H22O7/c1-8-6-22-14(19)12-10(8)16(15(2,20)23-12)5-4-9(7-21-3)11(17)13(16)18/h4,8,10,12-13,18,20H,5-7H2,1-3H3/t8-,10+,12+,13-,15-,16+/m1/s1

InChI Key

JUPUNRIPQRYKKX-INCSLFRDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Caloboletus calopus	JEOL database	Kim, W.-G., et al, Org. Lett. 6, 823 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Delta valerolactone
Cyclohexenone
Delta_valerolactone
Oxane
Pyran
Furan
Oxolane
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Cyclic ketone
Secondary alcohol
Ether
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.17	ALOGPS
logP	-0.019	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.24 m³·mol⁻¹	ChemAxon
Polarizability	32.39 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10184310

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21575516

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim, W.-G., et al. (2004). Kim, W.-G., et al, Org. Lett. 6, 823 (2004). Org. Lett..

Showing NP-Card for boletunone A, 15-methoxycyclocalopin (NP0038995)

MOL for NP0038995 (boletunone A, 15-methoxycyclocalopin)

3D MOL for NP0038995 (boletunone A, 15-methoxycyclocalopin)

3D SDF for NP0038995 (boletunone A, 15-methoxycyclocalopin)

3D-SDF for NP0038995 (boletunone A, 15-methoxycyclocalopin)

PDB for NP0038995 (boletunone A, 15-methoxycyclocalopin)

3D PDB for NP0038995 (boletunone A, 15-methoxycyclocalopin)

SMILES for NP0038995 (boletunone A, 15-methoxycyclocalopin)

INCHI for NP0038995 (boletunone A, 15-methoxycyclocalopin)

Structure for NP0038995 (boletunone A, 15-methoxycyclocalopin)

3D Structure for NP0038995 (boletunone A, 15-methoxycyclocalopin)