NP-MRD: Showing NP-Card for Apicidin (NP0024050)

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Record Information

Version

2.0

Created at

2021-06-19 16:20:31 UTC

Updated at

2021-06-19 16:20:31 UTC

NP-MRD ID

NP0024050

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Apicidin

Provided By

JEOL Database JEOL Logo

Description

Apicidin is found in Fusarium pallidoroseum. Apicidin was first documented in 2002 (Singh, S. B., et al.). Based on a literature review very few articles have been published on CHEMBL430060.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118203D          

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     RDKit          3D

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M  END


  Mrv1652306192118203D          

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M  END
> <DATABASE_ID>
NP0024050

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N(OC([H])([H])[H])C3=C([H])C([H])=C([H])C([H])=C13)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1

> <INCHI_KEY>
JWOGUUIOCYMBPV-GMFLJSBRSA-N

> <FORMULA>
C34H49N5O6

> <MOLECULAR_WEIGHT>
623.795

> <EXACT_MASS>
623.368284318

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.65550943808185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(6-oxooctyl)-tetradecahydro-1H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.3746828379999982

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.402849466703882

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.834098813772352

> <JCHEM_PKA_STRONGEST_BASIC>
-2.788135376146125

> <JCHEM_POLAR_SURFACE_AREA>
138.84000000000003

> <JCHEM_REFRACTIVITY>
171.21079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-decahydro-2H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
   -6.0660    3.3576   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646    3.4758   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    2.2269   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    1.2692   -1.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    2.1937   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    3.1765   -2.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    2.7243   -2.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    2.4434   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    2.0051   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    1.4696   -0.4590 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2925    2.5399    0.4708 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    2.4344    1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988    3.4265    2.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    1.1186    2.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9897    1.2697    2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641    2.0315    3.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    1.4285    4.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573    1.3554    4.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267    0.6287    3.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   -0.4697    3.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -0.9339    4.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -1.1773    2.5262 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2563   -1.9562    2.9335 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1836   -0.9707    3.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -2.8115    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -3.6478    2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.0722    1.9777 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -2.3101    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -3.0238    0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -1.6313   -0.4897 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8975   -2.7106   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -2.2948   -2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566   -2.6487   -2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -2.0980   -3.3855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -2.3374   -3.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -1.3098   -3.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -1.3897   -4.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -0.6798   -5.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -0.0546   -6.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -0.1468   -5.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728   -0.8694   -4.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -1.4988   -3.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -0.6352   -1.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601    0.7288   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461    1.3349   -1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664    4.2698   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3175    3.2013   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    2.5137   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    4.3260   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    3.6469    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    1.1674   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    2.4017   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    4.1578   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    3.3204   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    3.4981   -3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    1.8207   -3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    3.3397   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    1.6505   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    1.2207   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    2.8444   -2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    0.7928    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    3.4805    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    0.3560    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    0.2679    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911    1.7677    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721    3.0867    3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6589    2.0037    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    0.4201    4.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4460    2.0263    5.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454    0.8884    5.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    2.3607    4.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628   -0.4216    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   -2.6366    3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658   -0.3291    2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -1.4989    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -0.3220    4.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -2.1668    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -3.5064    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -4.2579    3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -3.0223    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -4.3214    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348   -2.5753    2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -1.1533   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -3.6324   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -2.9769   -2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -3.2681   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -1.3018   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -1.5166   -3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -0.3314   -3.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -0.6239   -5.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    0.5018   -6.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    0.3392   -5.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -0.9394   -3.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -1.0060   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 22 23  1  0
 40 41  1  0
 23 25  1  0
 14 12  1  0
 25 26  1  0
 41 42  2  0
 23 24  1  0
 12 11  1  0
 30 43  1  0
 17 16  1  0
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 12 13  2  0
 11 10  1  0
 10 44  1  0
 42 37  1  0
 44 45  2  0
 19 20  1  0
 31 32  1  0
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 38 39  1  0
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 33 34  1  0
 34 37  1  0
 42 32  1  0
 34 35  1  0
 20 21  2  0
 35 36  1  0
 39 40  2  0
 10  9  1  0
 22 27  1  0
  9  8  1  0
 37 38  2  0
  8  7  1  0
 27 28  1  0
  7  6  1  0
 17 18  1  0
  6  5  1  0
 28 30  1  0
  5  3  1  0
 16 15  1  0
  3  2  1  0
 28 29  2  0
  2  1  1  0
 14 19  1  0
  3  4  2  0
 30 31  1  0
 14 15  1  0
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 39 91  1  0
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 17 69  1  0
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 15 64  1  0
 15 65  1  0
 18 70  1  0
 18 71  1  0
 11 62  1  0
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 27 82  1  0
 30 83  1  1
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 31 85  1  0
 23 73  1  1
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 25 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 43 94  1  0
 10 61  1  1
 33 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
  9 59  1  0
  9 60  1  0
  8 57  1  0
  8 58  1  0
  7 55  1  0
  7 56  1  0
  6 53  1  0
  6 54  1  0
  5 51  1  0
  5 52  1  0
  2 49  1  0
  2 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 14 63  1  6
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.066   3.358  -1.214  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.565   3.476  -1.023  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.823   2.227  -1.465  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.383   1.269  -1.999  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.328   2.194  -1.221  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.584   3.176  -2.120  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.162   2.724  -2.462  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.705   2.443  -1.233  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.114   2.005  -1.646  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.927   1.470  -0.459  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.293   2.540   0.471  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.780   2.434   1.746  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.699   3.426   2.471  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.461   1.119   2.201  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.990   1.270   2.135  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.564   2.031   3.328  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.079   1.429   4.641  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.557   1.355   4.682  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.027   0.629   3.525  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.199  -0.470   3.750  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.039  -0.934   4.882  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.543  -1.177   2.526  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.256  -1.956   2.934  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.184  -0.971   3.428  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.704  -2.812   1.770  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.515  -3.648   2.137  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.572  -2.072   1.978  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.960  -2.310   0.692  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.948  -3.024   0.505  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.240  -1.631  -0.490  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.898  -2.711  -1.533  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.789  -2.295  -2.457  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.457  -2.649  -2.339  0.00  0.00           C+0
HETATM   34  N   UNK     0      -0.225  -2.098  -3.385  0.00  0.00           N+0
HETATM   35  O   UNK     0      -1.578  -2.337  -3.644  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.354  -1.310  -3.038  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.620  -1.390  -4.203  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.370  -0.680  -5.387  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.450  -0.055  -6.014  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.734  -0.147  -5.485  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.973  -0.869  -4.310  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.899  -1.499  -3.646  0.00  0.00           C+0
HETATM   43  N   UNK     0       4.181  -0.635  -1.034  0.00  0.00           N+0
HETATM   44  C   UNK     0       4.160   0.729  -1.013  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.146   1.335  -1.434  0.00  0.00           O+0
HETATM   46  H   UNK     0      -6.566   4.270  -0.875  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.317   3.201  -2.268  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.470   2.514  -0.645  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.189   4.326  -1.601  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.345   3.647   0.036  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.994   1.167  -1.409  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.139   2.402  -0.163  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.549   4.158  -1.631  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.130   3.320  -3.061  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.314   3.498  -3.077  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.218   1.821  -3.082  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.759   3.340  -0.605  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.248   1.651  -0.631  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.029   1.221  -2.405  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.638   2.844  -2.121  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.300   0.793   0.113  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.983   3.481   0.254  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.213   0.356   1.477  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.439   0.268   2.119  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.291   1.768   1.206  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.272   3.087   3.275  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.659   2.004   3.290  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.497   0.420   4.752  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.446   2.026   5.483  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.245   0.888   5.621  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.124   2.361   4.679  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.263  -0.422   1.797  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.500  -2.637   3.760  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.166  -0.329   2.611  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.681  -1.499   3.840  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.560  -0.322   4.224  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.446  -2.167   0.922  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.476  -3.506   1.424  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.322  -4.258   3.025  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.392  -3.022   2.326  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.768  -4.321   1.312  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.135  -2.575   2.660  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.323  -1.153  -0.158  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.586  -3.632  -1.023  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.784  -2.977  -2.124  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.062  -3.268  -1.620  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.210  -1.302  -1.953  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.409  -1.517  -3.242  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.109  -0.331  -3.463  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.630  -0.624  -5.807  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.285   0.502  -6.934  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.564   0.339  -5.993  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.985  -0.939  -3.922  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.064  -1.006  -1.375  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1   49   50                                             
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   51   52                                             
CONECT    6    7    5   53   54                                             
CONECT    7    8    6   55   56                                             
CONECT    8    9    7   57   58                                             
CONECT    9   10    8   59   60                                             
CONECT   10   11   44    9   61                                             
CONECT   11   12   10   62                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   12   19   15   63                                             
CONECT   15   16   14   64   65                                             
CONECT   16   17   15   66   67                                             
CONECT   17   16   18   68   69                                             
CONECT   18   19   17   70   71                                             
CONECT   19   18   20   14                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   23   20   27   72                                             
CONECT   23   22   25   24   73                                             
CONECT   24   23   74   75   76                                             
CONECT   25   23   26   77   78                                             
CONECT   26   25   79   80   81                                             
CONECT   27   22   28   82                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   43   28   31   83                                             
CONECT   31   32   30   84   85                                             
CONECT   32   31   33   42                                                  
CONECT   33   32   34   86                                                  
CONECT   34   33   37   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   87   88   89                                             
CONECT   37   42   34   38                                                  
CONECT   38   39   37   90                                                  
CONECT   39   38   40   91                                                  
CONECT   40   41   39   92                                                  
CONECT   41   40   42   93                                                  
CONECT   42   41   37   32                                                  
CONECT   43   30   44   94                                                  
CONECT   44   43   10   45                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   33                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   43                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

RDKit          3D

94 97  0  0  0  0  0  0  0  0999 V2000
   -6.0660    3.3576   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646    3.4758   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    2.2269   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    1.2692   -1.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5841    3.1765   -2.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    2.7243   -2.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    2.4434   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    2.0051   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    1.4696   -0.4590 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2925    2.5399    0.4708 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9897    1.2697    2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2563   -1.9562    2.9335 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9480   -3.0238    0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 79  1  0
 26 80  1  0
 26 81  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
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 10 61  1  1
 33 86  1  0
 36 87  1  0
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  1 46  1  0
  1 47  1  0
  1 48  1  0
 14 63  1  6
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₉N₅O₆

Average Mass

623.7950 Da

Monoisotopic Mass

623.36828 Da

IUPAC Name

(3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(6-oxooctyl)-tetradecahydro-1H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

Traditional Name

(3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-decahydro-2H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

CAS Registry Number

Not Available

SMILES

[H]N1C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N(OC([H])([H])[H])C3=C([H])C([H])=C([H])C([H])=C13)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1

InChI Key

JWOGUUIOCYMBPV-GMFLJSBRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Fusarium incarnatum	JEOL database	Singh, S. B., et al, J. Org. Chem. 67, 815 (2002)

Chemical Taxonomy

Classification

Not classified

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	3.89	ALOGPS
logP	3.37	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.83	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.84 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	171.21 m³·mol⁻¹	ChemAxon
Polarizability	67.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

5293532

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6918328

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Singh, S. B., et al. (2002). Singh, S. B., et al, J. Org. Chem. 67, 815 (2002). J. Org. Chem..

Showing NP-Card for Apicidin (NP0024050)

MOL for NP0024050 (Apicidin)

3D MOL for NP0024050 (Apicidin)

3D SDF for NP0024050 (Apicidin)

3D-SDF for NP0024050 (Apicidin)

PDB for NP0024050 (Apicidin)

3D PDB for NP0024050 (Apicidin)

SMILES for NP0024050 (Apicidin)

INCHI for NP0024050 (Apicidin)

Structure for NP0024050 (Apicidin)

3D Structure for NP0024050 (Apicidin)