NP-MRD: Showing NP-Card for (-)-Agelasine C (NP0076112)

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Record Information

Version

2.0

Created at

2022-04-28 21:17:00 UTC

Updated at

2022-04-28 21:17:00 UTC

NP-MRD ID

NP0076112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Agelasine C

Description

7-[(2E)-5-[(1R,2S,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-9-methyl-8,9-dihydro-7H-purin-6-amine belongs to the class of organic compounds known as imidazopyrimidines. These are organic polycyclic compounds containing an imidazole ring fused to a pyrimidine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. (-)-Agelasine C is found in Agelas nakamurai. Based on a literature review very few articles have been published on 7-[(2E)-5-[(1R,2S,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-9-methyl-8,9-dihydro-7H-purin-6-amine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223172D          

 31 34  0  0  1  0            999 V2000
    4.3112    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    1.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    2.5705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    2.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    2.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    0.7634    0.0000 N   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 16 27  1  6  0  0  0
 15 28  1  6  0  0  0
 12 29  1  0  0  0  0
  7 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.8483    0.5853    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.7120   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    0.3946   -1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -0.1128   -1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -0.4292   -0.3287 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -1.5049    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303   -1.8063    1.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -3.1103    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452   -0.5355    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3089   -0.0882    1.7887 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6942    1.2108    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2650    2.4726   -0.7179 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518    0.3106    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    1.2378   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    0.2591   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    0.6390   -1.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4165    0.4811   -2.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -0.4169   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -1.5516   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -2.6224   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491   -2.2073    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -1.2217    1.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1089   -1.9440    2.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -0.6753    2.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -0.0715    0.8225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5741    1.1060    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    1.9356   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403    1.9464   -0.6136 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5820    2.6875   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    2.9219   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    1.3841   -2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    2.2472   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -0.7610   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    0.2357    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    0.2384   -2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7336   -0.3605   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -1.7564   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326   -3.0046   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2021   -3.0892    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6095   -1.1744    2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252   -1.5050    3.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    0.2215    3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6321    3.0181   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
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 27 20  1  0
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 23 24  1  0
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 20 18  1  0
 18 19  1  6
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 16  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
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 13 14  1  0
 13 15  2  0
 18 30  1  0
 15  5  1  0
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 31 70  1  0
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 31 72  1  0
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 21 53  1  0
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 17 48  1  0
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 16 46  1  0
 16 47  1  0
  1 32  1  0
  1 33  1  0
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  3 35  1  0
  4 36  1  0
  4 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 14 44  1  0
 14 45  1  0
M  END


  Mrv1652304282223172D          

 31 34  0  0  1  0            999 V2000
    4.3112    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    1.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    2.5705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    2.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 24  1  0  0  0  0
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 16 27  1  6  0  0  0
 15 28  1  6  0  0  0
 12 29  1  0  0  0  0
  7 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@@H]2C(=CCCC2(C)C)[C@]1(C)CC\C(C)=C\CN1CN(C)C2=NC=NC(N)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H41N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)11-14-26(5)19(2)9-10-20-21(26)8-7-13-25(20,3)4/h8,12,16,19-20H,7,9-11,13-15,17H2,1-6H3,(H2,27,28,29)/b18-12+/t19-,20+,26+/m0/s1

> <INCHI_KEY>
BOUHSOCEHRQJNM-LMIWPFHYSA-N

> <FORMULA>
C26H41N5

> <MOLECULAR_WEIGHT>
423.649

> <EXACT_MASS>
423.33619634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.70922778425556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2E)-5-[(1R,2S,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-9-methyl-8,9-dihydro-7H-purin-6-amine

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
6.1843421229999995

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.296982214602332

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
134.6124

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2E)-5-[(1R,2S,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-9-methyl-8H-purin-6-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.048   0.640   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.522   0.426   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.574   1.639   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.151   3.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.676   3.282   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.624   2.068   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       7.944   4.798   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.584   5.521   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.476   4.451   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.960   4.719   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.970   3.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.453   3.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.463   2.627   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.990   1.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.990   1.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.926   5.254   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.328   5.473   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       4.049   1.425   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20   28                                             
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   16                                                            
CONECT   28   15                                                            
CONECT   29   12                                                            
CONECT   30    7                                                            
CONECT   31    3                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₁N₅

Average Mass

423.6490 Da

Monoisotopic Mass

423.33620 Da

IUPAC Name

7-[(2E)-5-[(1R,2S,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-9-methyl-8,9-dihydro-7H-purin-6-amine

Traditional Name

7-[(2E)-5-[(1R,2S,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-9-methyl-8H-purin-6-amine

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@@H]2C(=CCCC2(C)C)[C@]1(C)CC\C(C)=C\CN1CN(C)C2=NC=NC(N)=C12

InChI Identifier

InChI=1S/C26H41N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)11-14-26(5)19(2)9-10-20-21(26)8-7-13-25(20,3)4/h8,12,16,19-20H,7,9-11,13-15,17H2,1-6H3,(H2,27,28,29)/b18-12+/t19-,20+,26+/m0/s1

InChI Key

BOUHSOCEHRQJNM-LMIWPFHYSA-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, 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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agelas nakamurai	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazopyrimidines. These are organic polycyclic compounds containing an imidazole ring fused to a pyrimidine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Not Available

Direct Parent

Imidazopyrimidines

Alternative Parents

Substituents

Imidazopyrimidine
Dialkylarylamine
Aminopyrimidine
Imidolactam
Pyrimidine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
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	6.01	ALOGPS
logP	6.18	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	7.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.61 m³·mol⁻¹	ChemAxon
Polarizability	50.71 Å³	ChemAxon
Number of Rings	4	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

163054067

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Agelasine C (NP0076112)

MOL for NP0076112 ((-)-Agelasine C)

3D MOL for NP0076112 ((-)-Agelasine C)

3D SDF for NP0076112 ((-)-Agelasine C)

3D-SDF for NP0076112 ((-)-Agelasine C)

PDB for NP0076112 ((-)-Agelasine C)

3D PDB for NP0076112 ((-)-Agelasine C)

SMILES for NP0076112 ((-)-Agelasine C)

INCHI for NP0076112 ((-)-Agelasine C)

Structure for NP0076112 ((-)-Agelasine C)

3D Structure for NP0076112 ((-)-Agelasine C)