NP-MRD: Showing NP-Card for Indole-diterpenoid 1 (NP0043902)

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Record Information

Version

1.0

Created at

2021-06-22 17:28:20 UTC

Updated at

2021-06-22 17:28:20 UTC

NP-MRD ID

NP0043902

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Indole-diterpenoid 1

Description

3-Deoxo-4b-deoxypaxilline 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. 3-Deoxo-4b-deoxypaxilline is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. It was first documented in 2013 (PMID: 23886345). Based on a literature review very few articles have been published on 3-Deoxo-4b-deoxypaxilline (PMID: 24700676).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117003D          

 65 70  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 65 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242117003D          

 65 70  0  0  0  0            999 V2000
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  2  5  1  0  0  0  0
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  9 30  1  0  0  0  0
 30  5  1  0  0  0  0
 14  8  1  0  0  0  0
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  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
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 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@]2([H])C(=C([H])C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C4=C(N([H])C5=C([H])C([H])=C([H])C([H])=C45)[C@]3(C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H35NO2/c1-25(2,29)23-12-10-18-20-11-9-16-15-19-17-7-5-6-8-21(17)28-24(19)27(16,4)26(20,3)14-13-22(18)30-23/h5-8,10,16,20,22-23,28-29H,9,11-15H2,1-4H3/t16-,20-,22-,23-,26-,27+/m0/s1

> <INCHI_KEY>
FDYCJJJTQUSEOV-HEPDKZGESA-N

> <FORMULA>
C27H35NO2

> <MOLECULAR_WEIGHT>
405.582

> <EXACT_MASS>
405.266779371

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.409321776828634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2S,5S,7S,11R,14S)-1,2-dimethyl-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-pentaen-7-yl]propan-2-ol

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
4.930295538333333

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.857780795662155

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.313823907429231

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0983881978125716

> <JCHEM_POLAR_SURFACE_AREA>
45.25

> <JCHEM_REFRACTIVITY>
121.4016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2S,5S,7S,11R,14S)-1,2-dimethyl-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-pentaen-7-yl]propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 29 65  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.600  -0.364   0.711  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.455  -0.651  -0.270  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.016  -0.640  -1.679  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.962  -1.908   0.058  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.423   0.436  -0.073  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.112   0.520   1.381  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.651   0.407   1.694  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.750   0.704   0.761  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.273   1.134  -0.550  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.288   1.047  -1.640  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.154   1.105  -1.304  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.552   0.276  -0.133  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.351  -1.185  -0.515  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.332   0.613   1.063  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.095  -0.263   2.249  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.321  -0.659   2.510  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.162  -0.716   1.299  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.644  -0.584   1.520  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.063  -0.310   0.098  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.030   0.325  -0.576  0.00  0.00           C+0
HETATM   21  N   UNK     0      -3.434   0.558  -1.854  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.668   0.085  -1.959  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.581   0.039  -3.011  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.835  -0.520  -2.865  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.228  -1.053  -1.674  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.356  -1.026  -0.616  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.104  -0.466  -0.766  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.937   0.485   0.369  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.090   1.742   1.208  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.307   0.214  -0.865  0.00  0.00           O+0
HETATM   31  H   UNK     0       6.555  -1.033   1.590  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.552  -0.577   0.195  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.543   0.680   1.085  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.928   0.403  -2.047  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.440  -1.371  -2.260  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.090  -0.872  -1.607  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.120  -2.154   1.006  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.896   1.380  -0.465  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.700  -0.193   2.004  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.434   1.542   1.736  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.329   0.087   2.674  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.766   2.137  -0.493  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.483   1.936  -2.321  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.521   0.178  -2.330  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.495   2.140  -1.192  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.670   0.630  -2.195  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.525  -1.212  -1.228  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.196  -1.591  -1.083  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.021  -1.803   0.342  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.010   1.656   1.355  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.403   0.344   3.154  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.781  -1.141   2.247  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.284  -1.709   2.932  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.796  -0.081   3.358  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.000  -1.673   0.785  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.095  -1.536   1.888  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.906   0.280   2.129  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.941   1.012  -2.650  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.295   0.457  -3.973  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.533  -0.546  -3.701  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.230  -1.486  -1.604  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.660  -1.442   0.317  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.659   2.637   0.709  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.204   1.950   1.202  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.827   1.627   2.255  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2   34   35   36                                             
CONECT    4    2   37                                                       
CONECT    5    2    6   30   38                                             
CONECT    6    5    7   39   40                                             
CONECT    7    6    8   41                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   30   42                                             
CONECT   10    9   11   43   44                                             
CONECT   11   10   12   45   46                                             
CONECT   12   11   13   14   28                                             
CONECT   13   12   47   48   49                                             
CONECT   14   12   15    8   50                                             
CONECT   15   14   16   51   52                                             
CONECT   16   15   17   53   54                                             
CONECT   17   16   18   28   55                                             
CONECT   18   17   19   56   57                                             
CONECT   19   18   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   58                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   59                                                  
CONECT   24   23   25   60                                                  
CONECT   25   24   26   61                                                  
CONECT   26   25   27   62                                                  
CONECT   27   26   19   22                                                  
CONECT   28   20   29   17   12                                             
CONECT   29   28   63   64   65                                             
CONECT   30    9    5                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   21                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

RDKit          3D

65 70  0  0  0  0  0  0  0  0999 V2000
    6.5998   -0.3638    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555   -0.6506   -0.2697 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0156   -0.6402   -1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -1.9082    0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.4364   -0.0730 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1124    0.5201    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    0.4072    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    0.7042    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    1.1337   -0.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2877    1.0467   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    1.1052   -1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    0.2755   -0.1332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3508   -1.1850   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    0.6133    1.0626 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0954   -0.2634    2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -0.6586    2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -0.7157    1.2991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6444   -0.5841    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -0.3095    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    0.3245   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340    0.5579   -1.8538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    0.0850   -1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806    0.0393   -3.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8350   -0.5201   -2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2275   -1.0529   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3565   -1.0262   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -0.4661   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368    0.4849    0.3689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0903    1.7424    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    0.2138   -0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548   -1.0332    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524   -0.5771    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432    0.6801    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    0.4026   -2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -1.3711   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900   -0.8720   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -2.1538    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957    1.3797   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -0.1926    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    1.5421    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    0.0869    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    2.1367   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    1.9360   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    0.1779   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    2.1404   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    0.6297   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -1.2123   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -1.5910   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -1.8034    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.6559    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    0.3435    3.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -1.1409    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836   -1.7092    2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -0.0812    3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -1.6730    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.5357    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060    0.2804    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    1.0122   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948    0.4569   -3.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5332   -0.5455   -3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2301   -1.4856   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6602   -1.4421    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    2.6369    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    1.9495    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    1.6267    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  1
  9 30  1  0
 30  5  1  0
 14  8  1  0
 28 17  1  0
 28 12  1  0
 27 19  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  1
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  1
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  6
 18 56  1  0
 18 57  1  0
 21 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₇H₃₅NO₂

Average Mass

405.5820 Da

Monoisotopic Mass

405.26678 Da

IUPAC Name

2-[(1S,2S,5S,7S,11R,14S)-1,2-dimethyl-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-pentaen-7-yl]propan-2-ol

Traditional Name

2-[(1S,2S,5S,7S,11R,14S)-1,2-dimethyl-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-pentaen-7-yl]propan-2-ol

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@]([H])(CC=C3[C@]1([H])CC2)C(C)(C)O

InChI Identifier

InChI=1S/C27H35NO2/c1-25(2,29)23-12-10-18-20-11-9-16-15-19-17-7-5-6-8-21(17)28-24(19)27(16,4)26(20,3)14-13-22(18)30-23/h5-8,10,16,20,22-23,28-29H,9,11-15H2,1-4H3/t16-,20-,22-,23-,26-,27+/m0/s1

InChI Key

FDYCJJJTQUSEOV-HEPDKZGESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, 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
Rhizophora apiculata	Linigton's dataset	Not Available

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
Indole
Indole or derivatives
Pyran
Benzenoid
Tertiary alcohol
Pyrrole
Heteroaromatic compound
Oxacycle
Ether
Dialkyl ether
Azacycle
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen 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	6.1	ALOGPS
logP	4.93	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	14.31	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	45.25 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	121.4 m³·mol⁻¹	ChemAxon
Polarizability	48.41 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

30771017

KEGG Compound ID

C20534

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71745335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fan Y, Wang Y, Liu P, Fu P, Zhu T, Wang W, Zhu W: Indole-diterpenoids with anti-H1N1 activity from the aciduric fungus Penicillium camemberti OUCMDZ-1492. J Nat Prod. 2013 Jul 26;76(7):1328-36. doi: 10.1021/np400304q. Epub 2013 Jul 2. [PubMed:23886345 ]
Zhang YH, Huang SD, Pan HQ, Bian XQ, Wang ZY, Han AH, Bai J: Structure determination of two new indole-diterpenoids from Penicillium sp. CM-7 by NMR spectroscopy. Magn Reson Chem. 2014 Jun;52(6):306-9. doi: 10.1002/mrc.4065. Epub 2014 Apr 2. [PubMed:24700676 ]

Showing NP-Card for Indole-diterpenoid 1 (NP0043902)

MOL for NP0043902 (Indole-diterpenoid 1)

3D MOL for NP0043902 (Indole-diterpenoid 1)

3D SDF for NP0043902 (Indole-diterpenoid 1)

3D-SDF for NP0043902 (Indole-diterpenoid 1)

PDB for NP0043902 (Indole-diterpenoid 1)

3D PDB for NP0043902 (Indole-diterpenoid 1)

SMILES for NP0043902 (Indole-diterpenoid 1)

INCHI for NP0043902 (Indole-diterpenoid 1)

Structure for NP0043902 (Indole-diterpenoid 1)

3D Structure for NP0043902 (Indole-diterpenoid 1)