NP-MRD: Showing NP-Card for formamide 4 (NP0043283)

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Record Information

Version

1.0

Created at

2021-06-21 00:44:07 UTC

Updated at

2021-06-30 00:18:53 UTC

NP-MRD ID

NP0043283

Secondary Accession Numbers

None

Natural Product Identification

Common Name

formamide 4

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2337297 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. formamide 4 is found in Agelas axifera. It was first documented in 2013 (Pettit, G. R., et al.). Based on a literature review very few articles have been published on CHEMBL2337297.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102443D          

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M  END

     RDKit          3D

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 29 67  1  0
 28 65  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 23 57  1  0
 23 58  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 22 55  1  0
 22 56  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 18 49  1  0
 18 50  1  0
M  END


  Mrv1652306212102443D          

 73 74  0  0  0  0            999 V2000
   -3.5319   -0.6730    1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -0.7111    2.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -1.9267    2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -3.0341    1.7963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -4.2032    1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -4.3798    2.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -3.2653    2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -3.4665    2.3272 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0502   -1.9876    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -0.8203    2.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.7544    3.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.1468    3.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    0.2183    1.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5447   -0.2916    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.0492   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    1.0115    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435   -0.5594   -1.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8781    0.7106   -3.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2281    1.9896   -3.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1301    2.0152   -2.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6626    2.1897   -2.4252 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2840    4.7885   -2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    3.6621   -4.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801    2.5369   -4.6621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6352    1.2737   -3.8104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2079    1.0003   -3.3096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1609   -0.3779   -2.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2291    0.4912    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.1315    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9076    1.8750   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8117   -1.4892   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -0.1143   -3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    1.2777   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -0.1533   -3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    3.9758   -3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    3.1241   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    3.4997   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3810    2.8782   -4.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1598    1.2716   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4331    4.9076   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    5.6974   -3.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    4.7529   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    4.6353   -4.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    2.8566   -4.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    2.3173   -5.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280    1.3682   -2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5861    0.9248   -4.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8519   -0.4437   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.6268   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 11 12  2  0  0  0  0
 11 40  1  0  0  0  0
 31 30  1  0  0  0  0
  2  1  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  1  0  0  0  0
 17 15  1  0  0  0  0
 31 24  1  0  0  0  0
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 29 28  1  0  0  0  0
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  7  9  2  0  0  0  0
 26 27  1  0  0  0  0
 15 16  1  0  0  0  0
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  9  3  1  0  0  0  0
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 31 32  1  0  0  0  0
  7  8  1  0  0  0  0
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 14 13  1  0  0  0  0
 22 20  1  0  0  0  0
 13 10  1  0  0  0  0
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 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
  5 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  2 36  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 17 47  1  0  0  0  0
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 30 68  1  0  0  0  0
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 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043283

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C1=C(N(C([H])=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C(=C([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=NC([H])=N1)N([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H41N5O/c1-19(13-15-26(5)21(3)11-8-12-22(26)4)9-7-10-20(2)14-16-31(18-32)23-24(27)29-17-30-25(23)28-6/h9,11,14,17-18,22H,7-8,10,12-13,15-16H2,1-6H3,(H3,27,28,29,30)/b19-9+,20-14+/t22-,26-/m0/s1

> <INCHI_KEY>
NFOOQBRCQVDNGM-BEHXQNNVSA-N

> <FORMULA>
C26H41N5O

> <MOLECULAR_WEIGHT>
439.648

> <EXACT_MASS>
439.33111096

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.61631332977897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(2E,6E)-3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dien-1-yl]formamide

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.915751797

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.88660231593537

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.7916833621128

> <JCHEM_PKA_STRONGEST_BASIC>
6.7442310296805035

> <JCHEM_POLAR_SURFACE_AREA>
84.13999999999999

> <JCHEM_REFRACTIVITY>
139.42740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(2E,6E)-3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dien-1-yl]formamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 74  0  0  0  0  0  0  0  0999 V2000
   -3.5319   -0.6730    1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -0.7111    2.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -1.9267    2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -3.0341    1.7963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -4.2032    1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -4.3798    2.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -3.2653    2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -3.4665    2.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -1.9876    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -0.8203    2.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.7544    3.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.1468    3.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    0.2183    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6965    1.0115    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7923    2.8138   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    1.2716   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400    2.3182   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863    3.0115   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    4.9076   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    5.6974   -3.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    4.7529   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    4.6353   -4.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    2.8566   -4.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    2.3173   -5.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280    1.3682   -2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    0.4306   -4.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861    0.9248   -4.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -1.1565   -3.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519   -0.4437   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.6268   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 11 12  2  0
 11 40  1  0
 31 30  1  0
  2  1  1  0
  5  6  2  0
  9 10  1  0
  3  4  2  0
  6  7  1  0
 17 15  1  0
 31 24  1  0
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 29 28  1  0
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 26 24  1  0
  7  9  2  0
 26 27  1  0
 15 16  1  0
 24 25  1  1
  9  3  1  0
 24 23  1  0
 15 14  2  0
 31 32  1  0
  7  8  1  0
 23 22  1  0
 14 13  1  0
 22 20  1  0
 13 10  1  0
 20 19  2  0
  4  5  1  0
 20 21  1  0
 10 11  1  0
 19 18  1  0
 18 17  1  0
  5 37  1  0
  8 38  1  0
  8 39  1  0
  2 36  1  0
  1 33  1  0
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  1 35  1  0
 17 47  1  0
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 31 70  1  6
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 22 55  1  0
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 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 18 49  1  0
 18 50  1  0
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      -3.532  -0.673   1.871  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.109  -0.711   2.117  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.437  -1.927   2.038  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.162  -3.034   1.796  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.510  -4.203   1.804  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.199  -4.380   2.003  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.520  -3.265   2.185  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.886  -3.466   2.327  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.050  -1.988   2.224  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.757  -0.820   2.427  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.637  -0.754   3.493  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.439   0.147   3.712  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.780   0.218   1.403  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.545  -0.292   0.210  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.780   0.049  -0.212  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.696   1.012   0.494  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.344  -0.559  -1.487  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.293   0.384  -2.701  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.878   0.711  -3.102  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.240   1.896  -3.025  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.863   3.186  -2.563  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.228   1.990  -3.408  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.130   2.015  -2.162  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.663   2.190  -2.425  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.355   2.197  -1.037  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.978   3.547  -3.096  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.284   4.789  -2.586  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.871   3.662  -4.098  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.680   2.537  -4.662  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.635   1.274  -3.810  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.208   1.000  -3.310  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.161  -0.378  -2.637  0.00  0.00           C+0
HETATM   33  H   UNK     0      -3.771  -1.024   0.861  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.080  -1.274   2.604  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.887   0.359   1.954  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.731  -0.045   2.779  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.103  -5.095   1.632  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.492  -2.798   1.866  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.150  -4.442   2.270  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.537  -1.601   4.193  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.229   0.491   1.086  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.222   1.131   1.811  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.974  -0.991  -0.402  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.645   0.519   0.733  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.908   1.875  -0.145  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.289   1.393   1.431  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.384  -0.859  -1.308  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.812  -1.489  -1.731  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.775  -0.114  -3.551  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.890   1.278  -2.503  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.314  -0.153  -3.456  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.681   3.976  -3.300  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.945   3.124  -2.430  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.432   3.500  -1.608  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.489   1.133  -4.039  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.381   2.878  -4.030  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.962   1.091  -1.594  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.792   2.814  -1.488  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.160   1.272  -0.485  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.440   2.318  -1.117  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.986   3.011  -0.403  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.433   4.908  -1.509  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.669   5.697  -3.062  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.210   4.753  -2.789  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.055   4.635  -4.550  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.723   2.857  -4.771  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.307   2.317  -5.670  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.328   1.368  -2.966  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.998   0.431  -4.411  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.586   0.925  -4.211  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.452  -1.157  -3.352  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.852  -0.444  -1.791  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.156  -0.627  -2.287  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1   36                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    6    4   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    9    8                                                  
CONECT    8    7   38   39                                                  
CONECT    9   10    7    3                                                  
CONECT   10    9   13   11                                                  
CONECT   11   12   40   10                                                  
CONECT   12   11                                                            
CONECT   13   14   10   41   42                                             
CONECT   14   15   13   43                                                  
CONECT   15   17   16   14                                                  
CONECT   16   15   44   45   46                                             
CONECT   17   15   18   47   48                                             
CONECT   18   19   17   49   50                                             
CONECT   19   20   18   51                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20   52   53   54                                             
CONECT   22   23   20   55   56                                             
CONECT   23   24   22   57   58                                             
CONECT   24   31   26   25   23                                             
CONECT   25   24   59   60   61                                             
CONECT   26   28   24   27                                                  
CONECT   27   26   62   63   64                                             
CONECT   28   29   26   65                                                  
CONECT   29   30   28   66   67                                             
CONECT   30   31   29   68   69                                             
CONECT   31   30   24   32   70                                             
CONECT   32   31   71   72   73                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    5                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40   11                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  148    0
END

RDKit          3D

73 74  0  0  0  0  0  0  0  0999 V2000
   -3.5319   -0.6730    1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -0.7111    2.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -1.9267    2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -3.0341    1.7963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -4.2032    1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -4.3798    2.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -3.2653    2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -3.4665    2.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -1.9876    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -0.8203    2.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.7544    3.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.1468    3.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    0.2183    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -0.2916    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.0492   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    1.0115    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435   -0.5594   -1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    0.3841   -2.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781    0.7106   -3.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8632    3.1858   -2.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    1.9896   -3.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    2.0152   -2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626    2.1897   -2.4252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3549    2.1966   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    3.5466   -3.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8711    3.6621   -4.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801    2.5369   -4.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352    1.2737   -3.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079    1.0003   -3.3096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1609   -0.3779   -2.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -1.0241    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -1.2737    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    0.3589    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.0447    2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -5.0947    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -2.7982    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -4.4423    2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -1.6009    4.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    0.4912    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.1315    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -0.9911   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    0.5190    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    1.8750   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    1.3932    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -0.8589   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -1.4892   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -0.1143   -3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4322    3.4997   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3810    2.8782   -4.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    1.0908   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    2.8138   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    1.2716   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400    2.3182   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863    3.0115   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    4.9076   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    5.6974   -3.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    4.7529   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    4.6353   -4.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    2.8566   -4.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    2.3173   -5.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280    1.3682   -2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    0.4306   -4.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861    0.9248   -4.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -1.1565   -3.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519   -0.4437   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.6268   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 11 12  2  0
 11 40  1  0
 31 30  1  0
  2  1  1  0
  5  6  2  0
  9 10  1  0
  3  4  2  0
  6  7  1  0
 17 15  1  0
 31 24  1  0
 30 29  1  0
 29 28  1  0
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 26 24  1  0
  7  9  2  0
 26 27  1  0
 15 16  1  0
 24 25  1  1
  9  3  1  0
 24 23  1  0
 15 14  2  0
 31 32  1  0
  7  8  1  0
 23 22  1  0
 14 13  1  0
 22 20  1  0
 13 10  1  0
 20 19  2  0
  4  5  1  0
 20 21  1  0
 10 11  1  0
 19 18  1  0
 18 17  1  0
  5 37  1  0
  8 38  1  0
  8 39  1  0
  2 36  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 17 47  1  0
 17 48  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 14 43  1  0
 13 41  1  0
 13 42  1  0
 31 70  1  6
 30 68  1  0
 30 69  1  0
 29 66  1  0
 29 67  1  0
 28 65  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
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 23 58  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 22 55  1  0
 22 56  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 18 49  1  0
 18 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₁N₅O

Average Mass

439.6480 Da

Monoisotopic Mass

439.33111 Da

IUPAC Name

N-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(2E,6E)-3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dien-1-yl]formamide

Traditional Name

N-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(2E,6E)-3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dien-1-yl]formamide

CAS Registry Number

Not Available

SMILES

[H]N([H])C1=C(N(C([H])=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C(=C([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=NC([H])=N1)N([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H41N5O/c1-19(13-15-26(5)21(3)11-8-12-22(26)4)9-7-10-20(2)14-16-31(18-32)23-24(27)29-17-30-25(23)28-6/h9,11,14,17-18,22H,7-8,10,12-13,15-16H2,1-6H3,(H3,27,28,29,30)/b19-9+,20-14+/t22-,26-/m0/s1

InChI Key

NFOOQBRCQVDNGM-BEHXQNNVSA-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
Agelas axifera	JEOL database	Pettit, G. R., et al, J. Nat. Prod. 76, 420 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Aminopyrimidine
Pyrimidine
Imidolactam
Heteroaromatic compound
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Carbonyl group
Primary amine
Organic nitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.33	ALOGPS
logP	4.92	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	19.79	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.14 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.43 m³·mol⁻¹	ChemAxon
Polarizability	50.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

10295122

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21679120

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pettit, G. R., et al. (2013). Pettit, G. R., et al, J. Nat. Prod. 76, 420 (2013). J. Nat. Prod..

Showing NP-Card for formamide 4 (NP0043283)

MOL for NP0043283 (formamide 4)

3D MOL for NP0043283 (formamide 4)

3D SDF for NP0043283 (formamide 4)

3D-SDF for NP0043283 (formamide 4)

PDB for NP0043283 (formamide 4)

3D PDB for NP0043283 (formamide 4)

SMILES for NP0043283 (formamide 4)

INCHI for NP0043283 (formamide 4)

Structure for NP0043283 (formamide 4)

3D Structure for NP0043283 (formamide 4)