NP-MRD: Showing NP-Card for 2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione (NP0314359)

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Record Information

Version

2.0

Created at

2022-09-11 12:25:22 UTC

Updated at

2022-09-11 12:25:23 UTC

NP-MRD ID

NP0314359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione

Description

2,22-Dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]Hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione is found in Penicillium shearii. 2,22-Dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]Hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513282D          

 45 51  0  0  0  0            999 V2000
   14.4920    3.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7536    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3857    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1216    2.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0153    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3274    3.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5890    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    3.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1627    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1122    2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1914    2.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3738    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0111    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7495    1.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1891    3.4402    0.0000 O   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
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M  END

     RDKit          3D

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 42 90  1  0
 42 91  1  0
  4 52  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 13 57  1  1
 12 55  1  0
 12 56  1  0
 27 72  1  0
M  END


  Mrv1533004161513282D          

 45 51  0  0  0  0            999 V2000
   14.4920    3.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7536    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3857    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1216    2.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0153    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3274    3.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5890    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    3.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1627    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1122    2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1914    2.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3738    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5314    2.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0111    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7495    1.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4879    1.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5385    2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2263    1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9647    2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6526    1.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818    0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200    0.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103    1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033    3.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    4.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    2.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    2.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6980    2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1891    3.4402    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 31 40  1  0  0  0  0
 28 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0314359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1OC2CCC3(C)C(O)(CCC4CC(=O)C5=CC6=C(C=C5NC(=O)C34C)C3=CC(C)(C)OC(C)(C)C3C6)C2=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO7/c1-32(2)18-23-21-16-26-22(13-19(21)14-24(23)34(5,6)45-32)27(39)15-20-9-12-37(43)25-17-28(40)30(33(3,4)42)44-29(25)10-11-35(37,7)36(20,8)31(41)38-26/h13,16-18,20,24,29-30,42-43H,9-12,14-15H2,1-8H3,(H,38,41)

> <INCHI_KEY>
LDBPDEYXOGTRJD-UHFFFAOYSA-N

> <FORMULA>
C37H47NO7

> <MOLECULAR_WEIGHT>
617.783

> <EXACT_MASS>
617.335252857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.41976615611281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-hydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-4,6(14),7,15,23-pentaene-2,17,25-trione

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.722661145

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.607967770818274

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.578751760412427

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5425719043096455

> <JCHEM_POLAR_SURFACE_AREA>
122.16

> <JCHEM_REFRACTIVITY>
173.19920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-hydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-4,6(14),7,15,23-pentaene-2,17,25-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      27.052   7.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.673   6.468   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.987   7.846   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      26.360   5.090   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      24.295   5.781   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      23.011   6.632   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      21.633   5.945   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.349   6.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.970   6.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.876   4.571   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.157   5.448   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.498   3.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.792   5.396   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.403   2.347   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.687   1.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.066   2.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.160   3.721   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.444   2.870   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.538   4.408   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.822   3.557   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.201   4.244   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.485   3.394   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.250   1.327   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.713   1.421   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.037   0.037   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.693   2.575   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.314   1.888   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.030   2.738   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.539   2.353   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.712   3.652   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.692   4.840   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.153   6.283   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.634   6.537   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.148   7.989   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.294   7.296   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.654   5.349   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.193   3.906   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.770   3.317   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.886   2.397   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.125   4.275   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.503   4.962   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.787   4.112   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      14.940   5.132   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      16.478   5.038   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.153   6.422   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   17                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   44                                             
CONECT   13   12                                                            
CONECT   14   12   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   10   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    7   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20    5   22                                                  
CONECT   22   21                                                            
CONECT   23   14   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   42                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   30   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   31   28   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   26   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   12   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₇NO₇

Average Mass

617.7830 Da

Monoisotopic Mass

617.33525 Da

IUPAC Name

22-hydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-4,6(14),7,15,23-pentaene-2,17,25-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1OC2CCC3(C)C(O)(CCC4CC(=O)C5=CC6=C(C=C5NC(=O)C34C)C3=CC(C)(C)OC(C)(C)C3C6)C2=CC1=O

InChI Identifier

InChI=1S/C37H47NO7/c1-32(2)18-23-21-16-26-22(13-19(21)14-24(23)34(5,6)45-32)27(39)15-20-9-12-37(43)25-17-28(40)30(33(3,4)42)44-29(25)10-11-35(37,7)36(20,8)31(41)38-26/h13,16-18,20,24,29-30,42-43H,9-12,14-15H2,1-8H3,(H,38,41)

InChI Key

LDBPDEYXOGTRJD-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Penicillium shearii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Indane
Aryl ketone
Aryl alkyl ketone
Dihydropyranone
Benzenoid
Pyran
Vinylogous amide
Cyclic alcohol
Tertiary alcohol
Carboxamide group
Ketone
Cyclic ketone
Secondary carboxylic acid amide
Lactam
Oxacycle
Azacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.53	ALOGPS
logP	4.72	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.16 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	173.2 m³·mol⁻¹	ChemAxon
Polarizability	70.42 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85117621

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione (NP0314359)

MOL for NP0314359 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione)

3D MOL for NP0314359 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione)

3D SDF for NP0314359 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione)

3D-SDF for NP0314359 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione)

PDB for NP0314359 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione)

3D PDB for NP0314359 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione)

SMILES for NP0314359 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione)

INCHI for NP0314359 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione)

Structure for NP0314359 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione)

3D Structure for NP0314359 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7,14,23-hexaene-17,25-dione)