NP-MRD: Showing NP-Card for 1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol (NP0226784)

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Record Information

Version

2.0

Created at

2022-09-06 05:56:04 UTC

Updated at

2022-09-06 05:56:04 UTC

NP-MRD ID

NP0226784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol

Description

1,2-Dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]Tetracosa-9,16(24),17,19,21-pentaene-8,11-diol 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. 1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol is found in Penicillium solitum. Based on a literature review very few articles have been published on 1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]Tetracosa-9,16(24),17,19,21-pentaene-8,11-diol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062207562D          

 36 41  0  0  0  0            999 V2000
    0.8600   -4.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -4.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -3.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -4.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -3.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   -4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725   -3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -4.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   -4.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -5.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -5.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220   -6.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437   -6.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500   -6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652   -5.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -4.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306   -4.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9370   -4.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6062   -3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3586   -4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4418   -5.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -5.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557   -6.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6081   -6.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913   -7.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4437   -7.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0220   -8.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0201   -5.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605   -5.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184   -4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -5.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -5.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -5.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -5.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  2  0  0  0  0
 17 30  1  0  0  0  0
 20 30  1  0  0  0  0
 18 31  1  0  0  0  0
 15 31  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
 11 33  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END


  Mrv1652309062207562D          

 36 41  0  0  0  0            999 V2000
    0.8600   -4.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -4.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -3.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -4.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -3.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   -4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725   -3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -4.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   -4.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -5.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -5.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220   -6.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437   -6.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500   -6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652   -5.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -4.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306   -4.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9370   -4.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6062   -3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3586   -4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4418   -5.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -5.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557   -6.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6081   -6.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913   -7.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4437   -7.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0220   -8.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0201   -5.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605   -5.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184   -4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -5.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -5.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -5.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -5.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  2  0  0  0  0
 17 30  1  0  0  0  0
 20 30  1  0  0  0  0
 18 31  1  0  0  0  0
 15 31  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
 11 33  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C2C(NC3=C2CC2CCC4(O)C5=CC(O)C(OC5CCC4(C)C32C)C(C)=C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO3/c1-18(2)10-11-20-8-7-9-24-27(20)22-16-21-12-15-32(35)23-17-25(34)28(19(3)4)36-26(23)13-14-30(32,5)31(21,6)29(22)33-24/h7-10,17,21,25-26,28,33-35H,3,11-16H2,1-2,4-6H3

> <INCHI_KEY>
FSJPEPBDGRAKLZ-UHFFFAOYSA-N

> <FORMULA>
C32H41NO3

> <MOLECULAR_WEIGHT>
487.684

> <EXACT_MASS>
487.308644184

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.06149838993833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol

> <JCHEM_LOGP>
5.7040354996666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.043690331356874

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.426539950936391

> <JCHEM_PKA_STRONGEST_BASIC>
-3.353505350980174

> <JCHEM_POLAR_SURFACE_AREA>
65.48

> <JCHEM_REFRACTIVITY>
146.3214

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.605  -8.495   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.855  -7.594   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.699  -6.062   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.259  -8.226   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.508  -7.326   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.913  -7.957   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.162  -7.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.567  -7.688   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.722  -9.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.971  -8.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.473 -10.121   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.223 -11.022   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.628 -11.653   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.032 -12.285   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.282 -11.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.787 -11.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.562 -10.379   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.536  -9.231   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      13.311  -7.900   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      14.816  -8.226   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.065  -7.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.469  -7.957   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.625  -9.489   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.375 -10.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.531 -11.922   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.935 -12.554   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.090 -14.086   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.495 -14.718   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.841 -14.986   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.971  -9.758   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.126  -9.852   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.608  -8.389   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.068  -9.489   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.819 -10.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.414  -9.758   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.165 -10.659   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   31                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   33                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   17   20                                                  
CONECT   31   18   15    9   32                                             
CONECT   32   31                                                            
CONECT   33   11    6   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34    4   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁NO₃

Average Mass

487.6840 Da

Monoisotopic Mass

487.30864 Da

IUPAC Name

1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol

Traditional Name

1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2C(NC3=C2CC2CCC4(O)C5=CC(O)C(OC5CCC4(C)C32C)C(C)=C)=CC=C1

InChI Identifier

InChI=1S/C32H41NO3/c1-18(2)10-11-20-8-7-9-24-27(20)22-16-21-12-15-32(35)23-17-25(34)28(19(3)4)36-26(23)13-14-30(32,5)31(21,6)29(22)33-24/h7-10,17,21,25-26,28,33-35H,3,11-16H2,1-2,4-6H3

InChI Key

FSJPEPBDGRAKLZ-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 solitum	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
3-alkylindole
Naphthalene
Indole or derivatives
Indole
Benzenoid
Pyran
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Cyclic alcohol
Secondary alcohol
Oxacycle
Azacycle
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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	5.7	ChemAxon
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	65.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	146.32 m³·mol⁻¹	ChemAxon
Polarizability	58.06 Å³	ChemAxon
Number of Rings	6	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

163063604

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol (NP0226784)

MOL for NP0226784 (1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol)

3D MOL for NP0226784 (1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol)

3D SDF for NP0226784 (1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol)

3D-SDF for NP0226784 (1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol)

PDB for NP0226784 (1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol)

3D PDB for NP0226784 (1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol)

SMILES for NP0226784 (1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol)

INCHI for NP0226784 (1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol)

Structure for NP0226784 (1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol)

3D Structure for NP0226784 (1,2-dimethyl-18-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaene-8,11-diol)