NP-MRD: Showing NP-Card for 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-hexaene-9,12,21-triol (NP0318197)

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Record Information

Version

2.0

Created at

2022-09-11 18:33:15 UTC

Updated at

2022-09-11 18:33:15 UTC

NP-MRD ID

NP0318197

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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-hexaene-9,12,21-triol

Description

Janthitrem E 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. These are terpene compounds formed by four isoprene units. Generalized seizures may be treated with diazepam followed by methocarbamol or a barbiturate such as pentobarbital sodium. They cause a neurological disease of cattle known as "staggers syndrome". Janthitrem E is an extremely weak basic (essentially neutral) compound (based on its pKa). Janthitrem E is produced by Penicillium janthinellum. Janthitrem E is a potentially toxic compound. Gastric lavage should be performed and activated charcoal administered to limit further absorption of toxins. 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. This would initially increase neurotransmitter levels, potentiating the GABA-induced chloride current, then lead to decreased levels of neurotransmitter in the synapse. 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-hexaene-9,12,21-triol is found in Penicillium janthinellum. Tremorgenic mycotoxins affect central nervous system activity.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 09061400412D          

 44 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
  7 52  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 29 72  1  0
 30 73  1  6
 31 74  1  0
M  END


  Mrv0541 09061400412D          

 44 51  0  0  0  0            999 V2000
    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
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   -0.9141   -5.9467    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
    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
   -0.6573   -7.9051    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
    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
   -1.3811   -8.3010    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
    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
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  1  0  0  0  0
 21 14  2  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  2  0  0  0  0
 23 19  1  0  0  0  0
 24 16  2  0  0  0  0
 25 15  1  0  0  0  0
 25 20  2  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 27 24  1  0  0  0  0
 28 23  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 22  2  0  0  0  0
 31 26  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 17  1  0  0  0  0
 33  3  1  0  0  0  0
 33  4  1  0  0  0  0
 33 31  1  0  0  0  0
 34  5  1  0  0  0  0
 34  6  1  0  0  0  0
 34 28  1  0  0  0  0
 35  7  1  0  0  0  0
 35 11  1  0  0  0  0
 36  8  1  0  0  0  0
 36 18  1  0  0  0  0
 36 30  1  0  0  0  0
 36 35  1  0  0  0  0
 37 12  1  0  0  0  0
 37 24  1  0  0  0  0
 37 35  1  0  0  0  0
 38 25  1  0  0  0  0
 38 30  1  0  0  0  0
 39 26  1  0  0  0  0
 40 29  1  0  0  0  0
 41 33  1  0  0  0  0
 42 37  1  0  0  0  0
 43 27  1  0  0  0  0
 43 31  1  0  0  0  0
 44 32  1  0  0  0  0
 44 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3

> <INCHI_KEY>
TVRIMSLYKUNOPS-UHFFFAOYSA-N

> <FORMULA>
C37H49NO6

> <MOLECULAR_WEIGHT>
603.7881

> <EXACT_MASS>
603.355988305

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.41527632161348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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-hexaene-9,12,21-triol

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
3.494609912000001

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.710805575428832

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.24717250053812

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1349993218367116

> <JCHEM_POLAR_SURFACE_AREA>
115.17000000000002

> <JCHEM_REFRACTIVITY>
171.0596

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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-hexaene-9,12,21-triol

> <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      15.229 -11.136   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.019 -11.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.308 -13.732   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      15.694 -16.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.322 -15.691   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.457 -14.141   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.081 -14.288   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.035 -17.959   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.826 -12.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.142 -13.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.720 -17.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.839 -17.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.564 -16.863   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.635 -13.784   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.089 -15.557   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.085 -12.751   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.386 -17.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.951 -14.585   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.248 -16.063   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.915 -16.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.773 -16.505   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.426 -14.143   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.440 -14.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.284 -14.523   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.227 -14.756   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.475 -13.278   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.302 -15.409   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.368 -16.634   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.897 -15.238   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.191 -13.217   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.619 -12.625   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.507 -12.416   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.837 -15.284   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.106 -14.880   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.422 -15.680   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.755 -15.618   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       7.831 -14.014   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      -2.578 -15.495   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.810 -18.109   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.822 -11.615   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.404 -16.357   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.160 -12.478   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.496 -13.892   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   34                                                            
CONECT    7   35                                                            
CONECT    8   36                                                            
CONECT    9   12   18                                                       
CONECT   10   11   27                                                       
CONECT   11   10   35                                                       
CONECT   12    9   37                                                       
CONECT   13   18   22                                                       
CONECT   14   20   21                                                       
CONECT   15   19   25                                                       
CONECT   16   24   26                                                       
CONECT   17   23   32                                                       
CONECT   18    9   13   36                                                  
CONECT   19   15   21   23                                                  
CONECT   20   14   22   25                                                  
CONECT   21   14   19   29                                                  
CONECT   22   13   20   30                                                  
CONECT   23   17   19   28                                                  
CONECT   24   16   27   37                                                  
CONECT   25   15   20   38                                                  
CONECT   26   16   31   39                                                  
CONECT   27   10   24   43                                                  
CONECT   28   23   29   34                                                  
CONECT   29   21   28   40                                                  
CONECT   30   22   36   38                                                  
CONECT   31   26   33   43                                                  
CONECT   32    1    2   17   44                                             
CONECT   33    3    4   31   41                                             
CONECT   34    5    6   28   44                                             
CONECT   35    7   11   36   37                                             
CONECT   36    8   18   30   35                                             
CONECT   37   12   24   35   42                                             
CONECT   38   25   30                                                       
CONECT   39   26                                                            
CONECT   40   29                                                            
CONECT   41   33                                                            
CONECT   42   37                                                            
CONECT   43   27   31                                                       
CONECT   44   32   34                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₉NO₆

Average Mass

603.7881 Da

Monoisotopic Mass

603.35599 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O

InChI Identifier

InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3

InChI Key

TVRIMSLYKUNOPS-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
Pyran
Benzenoid
Cyclic alcohol
Tertiary alcohol
Pyrrole
Heteroaromatic compound
Secondary alcohol
Azacycle
Oxacycle
Dialkyl ether
Ether
Polyol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
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	4.69	ALOGPS
logP	3.49	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.25	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	115.17 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	171.06 m³·mol⁻¹	ChemAxon
Polarizability	71.42 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

HMDB0030529

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002402

KNApSAcK ID

C00023594

Chemspider ID

8524104

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10348646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 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-hexaene-9,12,21-triol (NP0318197)

MOL for NP0318197 (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-hexaene-9,12,21-triol)

3D MOL for NP0318197 (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-hexaene-9,12,21-triol)

3D SDF for NP0318197 (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-hexaene-9,12,21-triol)

3D-SDF for NP0318197 (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-hexaene-9,12,21-triol)

PDB for NP0318197 (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-hexaene-9,12,21-triol)

3D PDB for NP0318197 (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-hexaene-9,12,21-triol)

SMILES for NP0318197 (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-hexaene-9,12,21-triol)

INCHI for NP0318197 (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-hexaene-9,12,21-triol)

Structure for NP0318197 (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-hexaene-9,12,21-triol)

3D Structure for NP0318197 (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-hexaene-9,12,21-triol)