NP-MRD: Showing NP-Card for 12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate (NP0285153)

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Record Information

Version

2.0

Created at

2022-09-09 13:11:55 UTC

Updated at

2022-09-09 13:11:56 UTC

NP-MRD ID

NP0285153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate

Description

Janthitrem F 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. They cause a neurological disease of cattle known as "staggers syndrome". Generalized seizures may be treated with diazepam followed by methocarbamol or a barbiturate such as pentobarbital sodium. These are terpene compounds formed by four isoprene units. Janthitrem F is an extremely weak basic (essentially neutral) compound (based on its pKa). Janthitrem F is produced by Penicillium janthinellum. Janthitrem F is a potentially toxic compound. This would initially increase neurotransmitter levels, potentiating the GABA-induced chloride current, then lead to decreased levels of neurotransmitter in the synapse. They are thought to inhibit gamma-aminobutyric acid (GABA) receptors, both pre- and postsynaptic, as well as inhibit transmitter breakdown at the GABA-T receptors. Gastric lavage should be performed and activated charcoal administered to limit further absorption of toxins. 12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate is found in Penicillium janthinellum. Tremorgenic mycotoxins affect central nervous system activity.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 09061400412D          

 47 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 37 38  1  0
 37 39  1  0
 31 24  1  0
 24 23  2  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
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  8 42  1  0
 42 43  1  0
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 20 40  1  0
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 27 19  1  0
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 37 30  1  0
  1 48  1  0
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  1 50  1  0
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  8 53  1  6
  9 54  1  0
  9 55  1  0
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 12 59  1  0
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 41 88  1  0
 41 89  1  0
 41 90  1  0
 17 66  1  1
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 28 72  1  6
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 34 77  1  0
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 35 79  1  0
 35 80  1  0
 35 81  1  0
 38 82  1  0
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 39 85  1  0
 39 86  1  0
 39 87  1  0
 23 70  1  0
 16 64  1  0
 16 65  1  0
 15 62  1  0
 15 63  1  0
 14 61  1  0
 43 91  1  1
 45 92  1  0
 45 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
 47 98  1  0
M  END


  Mrv0541 09061400412D          

 47 54  0  0  0  0            999 V2000
   -0.6954   -9.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -5.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -6.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -5.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -7.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -9.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2797   -8.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -7.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -9.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -6.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -9.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -9.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -7.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -8.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453   -6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -9.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -9.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -8.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831   -8.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -8.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -7.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -7.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -7.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -7.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -7.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6618   -8.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -8.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676   -6.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -8.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -7.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -8.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -7.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -9.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   -9.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -6.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -8.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -8.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -6.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370   -7.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 19  1  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  2  0  0  0  0
 22 15  1  0  0  0  0
 23 15  2  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  2  0  0  0  0
 25 21  1  0  0  0  0
 26 17  2  0  0  0  0
 27 16  1  0  0  0  0
 27 22  2  0  0  0  0
 28 11  1  0  0  0  0
 28 26  1  0  0  0  0
 29 17  1  0  0  0  0
 30 25  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 24  2  0  0  0  0
 33 29  1  0  0  0  0
 34  2  1  0  0  0  0
 34  3  1  0  0  0  0
 34 18  1  0  0  0  0
 35  4  1  0  0  0  0
 35  5  1  0  0  0  0
 35 33  1  0  0  0  0
 36  6  1  0  0  0  0
 36  7  1  0  0  0  0
 36 30  1  0  0  0  0
 37  8  1  0  0  0  0
 37 12  1  0  0  0  0
 38  9  1  0  0  0  0
 38 20  1  0  0  0  0
 38 32  1  0  0  0  0
 38 37  1  0  0  0  0
 39 13  1  0  0  0  0
 39 26  1  0  0  0  0
 39 37  1  0  0  0  0
 40 27  1  0  0  0  0
 40 32  1  0  0  0  0
 41 19  2  0  0  0  0
 42 31  1  0  0  0  0
 43 35  1  0  0  0  0
 44 39  1  0  0  0  0
 45 19  1  0  0  0  0
 45 29  1  0  0  0  0
 46 28  1  0  0  0  0
 46 33  1  0  0  0  0
 47 34  1  0  0  0  0
 47 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H51NO7/c1-19(41)45-29-17-26-28(46-33(29)35(4,5)43)11-12-37(8)38(9)20(10-13-39(26,37)44)14-24-22-15-23-21(16-27(22)40-32(24)38)25-18-34(2,3)47-36(6,7)30(25)31(23)42/h15-18,20,28-31,33,40,42-44H,10-14H2,1-9H3

> <INCHI_KEY>
SHMYDSYGDWIPKT-UHFFFAOYSA-N

> <FORMULA>
C39H51NO7

> <MOLECULAR_WEIGHT>
645.8247

> <EXACT_MASS>
645.366552991

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.73807158138368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetate

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
3.935735322333335

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.953608818608473

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.435955637136797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1357150032455516

> <JCHEM_POLAR_SURFACE_AREA>
121.24000000000002

> <JCHEM_REFRACTIVITY>
180.21109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0      -1.298 -17.835   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.229 -11.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.019 -11.982   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.706 -11.101   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.308 -13.732   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.694 -16.817   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.322 -15.691   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.457 -14.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.081 -14.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.035 -17.959   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.826 -12.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.142 -13.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.720 -17.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.839 -17.729   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.564 -16.863   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.635 -13.784   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.089 -15.557   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.085 -12.751   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.614 -17.035   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.386 -17.220   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.951 -14.585   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.248 -16.063   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.915 -16.124   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.773 -16.505   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.426 -14.143   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.440 -14.818   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.284 -14.523   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.475 -13.278   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.227 -14.756   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.302 -15.409   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.368 -16.634   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.897 -15.238   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.191 -13.217   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.619 -12.625   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.507 -12.416   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.837 -15.284   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.106 -14.880   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.422 -15.680   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.755 -15.618   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       7.831 -14.014   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      -3.965 -17.774   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.810 -18.109   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.822 -11.615   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.404 -16.357   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.578 -15.495   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.160 -12.478   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.496 -13.892   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   34                                                            
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   38                                                            
CONECT   10   13   20                                                       
CONECT   11   12   28                                                       
CONECT   12   11   37                                                       
CONECT   13   10   39                                                       
CONECT   14   20   24                                                       
CONECT   15   22   23                                                       
CONECT   16   21   27                                                       
CONECT   17   26   29                                                       
CONECT   18   25   34                                                       
CONECT   19    1   41   45                                                  
CONECT   20   10   14   38                                                  
CONECT   21   16   23   25                                                  
CONECT   22   15   24   27                                                  
CONECT   23   15   21   31                                                  
CONECT   24   14   22   32                                                  
CONECT   25   18   21   30                                                  
CONECT   26   17   28   39                                                  
CONECT   27   16   22   40                                                  
CONECT   28   11   26   46                                                  
CONECT   29   17   33   45                                                  
CONECT   30   25   31   36                                                  
CONECT   31   23   30   42                                                  
CONECT   32   24   38   40                                                  
CONECT   33   29   35   46                                                  
CONECT   34    2    3   18   47                                             
CONECT   35    4    5   33   43                                             
CONECT   36    6    7   30   47                                             
CONECT   37    8   12   38   39                                             
CONECT   38    9   20   32   37                                             
CONECT   39   13   26   37   44                                             
CONECT   40   27   32                                                       
CONECT   41   19                                                            
CONECT   42   31                                                            
CONECT   43   35                                                            
CONECT   44   39                                                            
CONECT   45   19   29                                                       
CONECT   46   28   33                                                       
CONECT   47   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Value	Source
10-0-Acetyljanthitrem e	HMDB
Janthitrem e monoacetate	HMDB
12,21-Dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetic acid	Generator

Chemical Formula

C₃₉H₅₁NO₇

Average Mass

645.8247 Da

Monoisotopic Mass

645.36655 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O

InChI Identifier

InChI=1S/C39H51NO7/c1-19(41)45-29-17-26-28(46-33(29)35(4,5)43)11-12-37(8)38(9)20(10-13-39(26,37)44)14-24-22-15-23-21(16-27(22)40-32(24)38)25-18-34(2,3)47-36(6,7)30(25)31(23)42/h15-18,20,28-31,33,40,42-44H,10-14H2,1-9H3

InChI Key

SHMYDSYGDWIPKT-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 janthinellum	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
3-alkylindole
Indane
Indole
Indole or derivatives
Benzenoid
Pyran
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organic oxide
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	5.53	ALOGPS
logP	3.94	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	180.21 m³·mol⁻¹	ChemAxon
Polarizability	75.74 Å³	ChemAxon
Number of Rings	8	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

HMDB0030530

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002403

KNApSAcK ID

C00023595

Chemspider ID

8184978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10009398

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate (NP0285153)

MOL for NP0285153 (12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

3D MOL for NP0285153 (12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

3D SDF for NP0285153 (12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

3D-SDF for NP0285153 (12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

PDB for NP0285153 (12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

3D PDB for NP0285153 (12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

SMILES for NP0285153 (12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

INCHI for NP0285153 (12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

Structure for NP0285153 (12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

3D Structure for NP0285153 (12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)