NP-MRD: Showing NP-Card for 1-formamido-10(1-2)-abeopupukeanane (NP0042979)

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Record Information

Version

1.0

Created at

2021-06-21 00:30:16 UTC

Updated at

2021-06-30 00:18:24 UTC

NP-MRD ID

NP0042979

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-formamido-10(1-2)-abeopupukeanane

Provided By

JEOL Database JEOL Logo

Description

1-Formamido-abeo-pupukeanane belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. 1-formamido-10(1-2)-abeopupukeanane is found in Phyllidia coelestis. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on 1-formamido-abeo-pupukeanane (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102303D          

 45 47  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102303D          

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M  END
> <DATABASE_ID>
NP0042979

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C([H])=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO/c1-10(2)12-8-15(3)13-5-6-16(4,17-9-18)14(15)7-11(12)13/h9-14H,5-8H2,1-4H3,(H,17,18)/t11-,12+,13-,14+,15+,16+/m1/s1

> <INCHI_KEY>
PDLPLWDSKGNXJE-IBPCWRJOSA-N

> <FORMULA>
C16H27NO

> <MOLECULAR_WEIGHT>
249.398

> <EXACT_MASS>
249.209264493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
29.646361515648486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S,2R,5S,6S,8R,9S)-1,5-dimethyl-9-(propan-2-yl)tricyclo[4.4.0.0^{2,8}]decan-5-yl]formamide

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.8417685173333327

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.360215886892803

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7718744023201719

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
73.21079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,2R,5S,6S,8R,9S)-9-isopropyl-1,5-dimethyltricyclo[4.4.0.0^{2,8}]decan-5-yl]formamide

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -2.7875   -1.4730   -2.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.6118   -2.8269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5733    0.0447   -4.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.4568   -1.7220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0708    1.2203   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    1.3683   -0.2134 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0833    2.6455    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    1.3172    0.4660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0220    1.3173    1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    0.2844    2.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.0054    1.8482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7570   -1.3735    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.0148    2.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    1.0678    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    0.3181    0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.0158    0.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3030   -0.9559    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -0.0006   -0.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8921   -2.1923   -3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360   -2.0467   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -0.8578   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -1.2746   -2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    0.6196   -4.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    0.7219   -4.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537   -0.7139   -4.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223    1.1856   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.6888   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    2.1921   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    3.4936   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    2.5515   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    2.9317    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    2.1487    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.1790    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    2.3140    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    0.6005    3.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -0.6421    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -2.1717    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -1.6777    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.3428    3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    1.7129    2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    1.9059    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -0.2754   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -1.6245    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.6109   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -0.3967    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
 18 17  1  0
  4  2  1  0
 17 16  1  0
  2  1  1  0
  6  8  1  0
  2  3  1  0
  8 18  1  0
  6  7  1  6
  6 16  1  0
 11 13  1  6
 13 14  1  0
  6  5  1  0
 14 41  1  0
  5  4  1  0
 11 12  1  0
  4 18  1  0
 14 15  2  0
 11 10  1  0
 11 16  1  0
  5 27  1  0
  5 28  1  0
  4 26  1  6
 18 45  1  1
 17 43  1  0
 17 44  1  0
  8 32  1  1
 10 35  1  0
 10 36  1  0
  9 33  1  0
  9 34  1  0
  2 22  1  6
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
 13 40  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 16 42  1  6
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.788  -1.473  -2.638  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.537  -0.612  -2.827  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.573   0.045  -4.212  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.412   0.457  -1.722  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.071   1.220  -1.728  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.287   1.368  -0.213  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.083   2.646   0.004  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.085   1.317   0.466  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.022   1.317   1.998  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.094   0.284   2.646  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.211   0.005   1.848  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.757  -1.373   2.293  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.220   1.015   2.214  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.497   1.068   1.714  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.991   0.318   0.886  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.881   0.016   0.317  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.303  -0.956   0.031  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.479  -0.001  -0.246  0.00  0.00           C+0
HETATM   19  H   UNK     0      -2.892  -2.192  -3.457  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.736  -2.047  -1.707  0.00  0.00           H+0
HETATM   21  H   UNK     0      -3.693  -0.858  -2.611  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.665  -1.275  -2.813  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.662   0.620  -4.403  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.429   0.722  -4.309  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.654  -0.714  -4.998  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.222   1.186  -1.879  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.722   0.689  -2.267  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.212   2.192  -2.216  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.601   3.494  -0.496  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.091   2.551  -0.413  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.162   2.932   1.054  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.730   2.149   0.150  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.034   1.179   2.399  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.704   2.314   2.329  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.138   0.601   3.672  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.671  -0.642   2.764  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.014  -2.172   2.209  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.622  -1.678   1.695  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.079  -1.343   3.341  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.969   1.713   2.902  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.065   1.906   2.152  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.760  -0.275  -0.269  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.550  -1.625   0.858  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.067  -1.611  -0.812  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.455  -0.397   0.045  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    4    1    3   22                                             
CONECT    3    2   23   24   25                                             
CONECT    4    2    5   18   26                                             
CONECT    5    6    4   27   28                                             
CONECT    6    8    7   16    5                                             
CONECT    7    6   29   30   31                                             
CONECT    8    9    6   18   32                                             
CONECT    9   10    8   33   34                                             
CONECT   10    9   11   35   36                                             
CONECT   11   13   12   10   16                                             
CONECT   12   11   37   38   39                                             
CONECT   13   11   14   40                                                  
CONECT   14   13   41   15                                                  
CONECT   15   14                                                            
CONECT   16   17    6   11   42                                             
CONECT   17   18   16   43   44                                             
CONECT   18   17    8    4   45                                             
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
   -2.7875   -1.4730   -2.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.6118   -2.8269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5733    0.0447   -4.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.4568   -1.7220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0708    1.2203   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    1.3683   -0.2134 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0833    2.6455    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    1.3172    0.4660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0220    1.3173    1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    0.2844    2.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.0054    1.8482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7570   -1.3735    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.0148    2.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    1.0678    1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    0.3181    0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.0158    0.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3030   -0.9559    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -0.0006   -0.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8921   -2.1923   -3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360   -2.0467   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -0.8578   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -1.2746   -2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    0.6196   -4.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    0.7219   -4.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537   -0.7139   -4.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223    1.1856   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.6888   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    2.1921   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    3.4936   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    2.5515   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    2.9317    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    2.1487    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.1790    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    2.3140    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    0.6005    3.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -0.6421    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -2.1717    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -1.6777    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.3428    3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    1.7129    2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    1.9059    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -0.2754   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -1.6245    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -1.6109   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -0.3967    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
 18 17  1  0
  4  2  1  0
 17 16  1  0
  2  1  1  0
  6  8  1  0
  2  3  1  0
  8 18  1  0
  6  7  1  6
  6 16  1  0
 11 13  1  6
 13 14  1  0
  6  5  1  0
 14 41  1  0
  5  4  1  0
 11 12  1  0
  4 18  1  0
 14 15  2  0
 11 10  1  0
 11 16  1  0
  5 27  1  0
  5 28  1  0
  4 26  1  6
 18 45  1  1
 17 43  1  0
 17 44  1  0
  8 32  1  1
 10 35  1  0
 10 36  1  0
  9 33  1  0
  9 34  1  0
  2 22  1  6
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
 13 40  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 16 42  1  6
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₇NO

Average Mass

249.3980 Da

Monoisotopic Mass

249.20926 Da

IUPAC Name

N-[(1S,2R,5S,6S,8R,9S)-1,5-dimethyl-9-(propan-2-yl)tricyclo[4.4.0.0^{2,8}]decan-5-yl]formamide

Traditional Name

N-[(1S,2R,5S,6S,8R,9S)-9-isopropyl-1,5-dimethyltricyclo[4.4.0.0^{2,8}]decan-5-yl]formamide

CAS Registry Number

Not Available

SMILES

[H]N(C([H])=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C16H27NO/c1-10(2)12-8-15(3)13-5-6-16(4,17-9-18)14(15)7-11(12)13/h9-14H,5-8H2,1-4H3,(H,17,18)/t11-,12+,13-,14+,15+,16+/m1/s1

InChI Key

PDLPLWDSKGNXJE-IBPCWRJOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phyllidia coelestis	JEOL database	Jaisamut, S., et al, J. Nat. Prod. 76, 2158 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Norbornane monoterpenoid
Monoterpenoid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.56	ALOGPS
logP	2.84	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	16.36	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.21 m³·mol⁻¹	ChemAxon
Polarizability	29.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

31142996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72945679

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Jaisamut, S., et al. (2013). Jaisamut, S., et al, J. Nat. Prod. 76, 2158 (2013). J. Nat. Prod..

Showing NP-Card for 1-formamido-10(1-2)-abeopupukeanane (NP0042979)

MOL for NP0042979 (1-formamido-10(1-2)-abeopupukeanane)

3D MOL for NP0042979 (1-formamido-10(1-2)-abeopupukeanane)

3D SDF for NP0042979 (1-formamido-10(1-2)-abeopupukeanane)

3D-SDF for NP0042979 (1-formamido-10(1-2)-abeopupukeanane)

PDB for NP0042979 (1-formamido-10(1-2)-abeopupukeanane)

3D PDB for NP0042979 (1-formamido-10(1-2)-abeopupukeanane)

SMILES for NP0042979 (1-formamido-10(1-2)-abeopupukeanane)

INCHI for NP0042979 (1-formamido-10(1-2)-abeopupukeanane)

Structure for NP0042979 (1-formamido-10(1-2)-abeopupukeanane)

3D Structure for NP0042979 (1-formamido-10(1-2)-abeopupukeanane)