NP-MRD: Showing NP-Card for 2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 (NP0185339)

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Record Information

Version

2.0

Created at

2022-09-04 00:43:01 UTC

Updated at

2022-09-04 00:43:01 UTC

NP-MRD ID

NP0185339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 B 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. 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. They cause a neurological disease of cattle known as "staggers syndrome". Janthitrem B is an extremely weak basic (essentially neutral) compound (based on its pKa). Janthitrem B is produced by Penicillium janthinellum. Janthitrem B 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. Tremorgenic mycotoxins affect central nervous system activity. 2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 simplicissimum. Gastric lavage should be performed and activated charcoal administered to limit further absorption of toxins.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 09061400412D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 09061400412D          

 43 50  0  0  0  0            999 V2000
   -1.3240   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668   -7.0474    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
    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
   -1.3430   -6.6515    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
   -0.6383   -7.0804    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
    8.3676   -6.7635    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
    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  1  2  0  0  0  0
 18  2  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
 21 14  1  0  0  0  0
 22 14  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 17  2  0  0  0  0
 24 20  1  0  0  0  0
 25 16  2  0  0  0  0
 26 15  1  0  0  0  0
 26 21  2  0  0  0  0
 27 16  1  0  0  0  0
 28 10  1  0  0  0  0
 28 25  1  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 31 27  1  0  0  0  0
 32 23  2  0  0  0  0
 33  3  1  0  0  0  0
 33  4  1  0  0  0  0
 33 17  1  0  0  0  0
 34  5  1  0  0  0  0
 34  6  1  0  0  0  0
 34 29  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 19  1  0  0  0  0
 36 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 12  1  0  0  0  0
 37 25  1  0  0  0  0
 37 35  1  0  0  0  0
 38 26  1  0  0  0  0
 38 32  1  0  0  0  0
 39 27  1  0  0  0  0
 40 30  1  0  0  0  0
 41 37  1  0  0  0  0
 42 28  1  0  0  0  0
 42 31  1  0  0  0  0
 43 33  1  0  0  0  0
 43 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)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/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3

> <INCHI_KEY>
FYYNBFCZCKFSKS-UHFFFAOYSA-N

> <FORMULA>
C37H47NO5

> <MOLECULAR_WEIGHT>
585.7728

> <EXACT_MASS>
585.345423619

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.03564642767346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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>
5.29

> <JCHEM_LOGP>
4.462171326000002

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.795430740226433

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.304212849139592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.273683782245853

> <JCHEM_POLAR_SURFACE_AREA>
94.94000000000001

> <JCHEM_REFRACTIVITY>
169.15499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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      -2.471 -10.876   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.858 -13.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.229 -11.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.019 -11.982   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      -2.507 -12.416   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.386 -17.220   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.951 -14.585   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.248 -16.063   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.915 -16.124   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.773 -16.505   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.426 -14.143   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.440 -14.818   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.284 -14.523   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.227 -14.756   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      14.302 -15.409   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.368 -16.634   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       6.897 -15.238   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.619 -12.625   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       1.404 -16.357   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.160 -12.478   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.496 -13.892   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   33                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   34                                                            
CONECT    7   35                                                            
CONECT    8   36                                                            
CONECT    9   12   19                                                       
CONECT   10   11   28                                                       
CONECT   11   10   35                                                       
CONECT   12    9   37                                                       
CONECT   13   19   23                                                       
CONECT   14   21   22                                                       
CONECT   15   20   26                                                       
CONECT   16   25   27                                                       
CONECT   17   24   33                                                       
CONECT   18    1    2   31                                                  
CONECT   19    9   13   36                                                  
CONECT   20   15   22   24                                                  
CONECT   21   14   23   26                                                  
CONECT   22   14   20   30                                                  
CONECT   23   13   21   32                                                  
CONECT   24   17   20   29                                                  
CONECT   25   16   28   37                                                  
CONECT   26   15   21   38                                                  
CONECT   27   16   31   39                                                  
CONECT   28   10   25   42                                                  
CONECT   29   24   30   34                                                  
CONECT   30   22   29   40                                                  
CONECT   31   18   27   42                                                  
CONECT   32   23   36   38                                                  
CONECT   33    3    4   17   43                                             
CONECT   34    5    6   29   43                                             
CONECT   35    7   11   36   37                                             
CONECT   36    8   19   32   35                                             
CONECT   37   12   25   35   41                                             
CONECT   38   26   32                                                       
CONECT   39   27                                                            
CONECT   40   30                                                            
CONECT   41   37                                                            
CONECT   42   28   31                                                       
CONECT   43   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₇NO₅

Average Mass

585.7728 Da

Monoisotopic Mass

585.34542 Da

IUPAC Name

2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)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/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3

InChI Key

FYYNBFCZCKFSKS-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 simplicissimum	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

Not Available

Substituents

Not Available

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	5.29	ALOGPS
logP	4.46	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	94.94 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	169.16 m³·mol⁻¹	ChemAxon
Polarizability	70.04 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

HMDB0030528

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002401

KNApSAcK ID

C00023593

Chemspider ID

8546551

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

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METLIN ID

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PubChem Compound

10371106

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 (NP0185339)

MOL for NP0185339 (2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 NP0185339 (2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 NP0185339 (2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 NP0185339 (2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 NP0185339 (2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 NP0185339 (2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 NP0185339 (2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 NP0185339 (2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 NP0185339 (2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 NP0185339 (2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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)