NP-MRD: Showing NP-Card for Apicidin F (NP0012211)

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Record Information

Version

2.0

Created at

2021-01-05 21:39:48 UTC

Updated at

2021-07-15 17:11:09 UTC

NP-MRD ID

NP0012211

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Apicidin F

Provided By

NPAtlas

Description

Apicidin F is found in Fusarium fujikuroi. Apicidin F was first documented in 2013 (PMID: 24195442). Based on a literature review very few articles have been published on apicidin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

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M  END

     RDKit          3D

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  1  2  1  0
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  4  5  2  0
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 46 90  1  0
M  END


  Mrv1652307012121583D          

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 46 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012211

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H43N5O7/c1-47-40-22-24(25-14-8-9-16-29(25)40)21-27-33(44)38-28(20-23-12-4-2-5-13-23)35(46)39-19-11-10-17-30(39)34(45)36-26(32(43)37-27)15-6-3-7-18-31(41)42/h2,4-5,8-9,12-14,16,22,26-28,30H,3,6-7,10-11,15,17-21H2,1H3,(H,36,45)(H,37,43)(H,38,44)(H,41,42)/t26-,27-,28-,30+/m0/s1

> <INCHI_KEY>
NTAHFSRRNUUVIN-VNDOHOEKSA-N

> <FORMULA>
C35H43N5O7

> <MOLECULAR_WEIGHT>
645.757

> <EXACT_MASS>
645.316248745

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
69.59036356518627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3S,6S,9S,15aR)-9-benzyl-6-[(1-methoxy-1H-indol-3-yl)methyl]-1,4,7,10-tetraoxo-tetradecahydro-1H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl]hexanoic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.6687839496666648

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.759798047070136

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.140788884189398

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15009379855212

> <JCHEM_POLAR_SURFACE_AREA>
159.07

> <JCHEM_REFRACTIVITY>
174.05519999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3S,6S,9S,15aR)-9-benzyl-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetraoxo-decahydro-2H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
   -7.5116   -2.5955   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825   -2.2464   -1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047   -2.4421   -0.4889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -1.4844    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -2.0730    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -1.3429    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.1336    0.5644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0850   -0.4257    1.3245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -0.3692    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -0.0434    2.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.6604   -0.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8983   -1.8316   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551   -1.6368    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8551    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209   -3.1329   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -4.3043   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286   -4.0958    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073   -3.0100    0.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -5.1514    0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    0.4572   -0.9217 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    1.7771   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866    2.3200   -0.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    2.6703    0.0849 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2521    3.6071    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    4.8123    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    5.5462   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    4.6338   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    3.3408   -0.9418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    2.8413   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    3.2532   -2.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994    1.9639   -1.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9762    2.2006    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880    3.5397    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    3.7726    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    5.0587    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557    6.0881    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    5.8640    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    4.5851    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.5942   -1.3895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -0.6048   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -1.4747   -1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -3.4156    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -4.4958    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -5.7742    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -5.9629   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   -4.9028   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -3.6291   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7901   -3.6326   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2867   -1.9162   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4989   -2.5451    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003   -0.4365    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -1.9968    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -0.3754    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -2.2005    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    0.1358    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -1.0521   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -2.0909   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -2.6971    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898   -0.7670    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -1.5529    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -3.7818    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338   -2.8066    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838   -2.2098   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -3.3745   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059   -4.4239   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   -5.2610   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5756   -5.7612    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    0.2218   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    2.0335    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    3.9183    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    3.0259    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    5.4713    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    4.6162   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    5.7950    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    6.4659   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134    4.4454   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    5.1972   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    2.1715   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    1.4842    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540    2.0612    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    2.9839   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    5.2104   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    7.0772    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667    6.6948    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    4.3921    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933    0.5193   -2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   -4.3000    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605   -6.6258    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -6.9323   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -5.0132   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  1  0
 40 41  2  0
  5 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47  3  1  0
 40  7  1  0
 47 42  1  0
 28 23  1  0
 38 33  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  6
  8 55  1  0
 11 56  1  6
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 19 67  1  0
 20 68  1  0
 23 69  1  1
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 31 78  1  6
 32 79  1  0
 32 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 38 85  1  0
 39 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.512  -2.595  -0.554  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.282  -2.246  -1.159  0.00  0.00           O+0
HETATM    3  N   UNK     0      -5.105  -2.442  -0.489  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.413  -1.484   0.118  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.296  -2.073   0.675  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.277  -1.343   1.435  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.040  -1.134   0.564  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.085  -0.426   1.325  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.332  -0.369   1.086  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.056  -0.043   2.090  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.921  -0.660  -0.207  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.898  -1.832  -0.166  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.055  -1.637   0.737  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.963  -2.855   0.697  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.521  -3.133  -0.671  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.436  -4.304  -0.752  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.629  -4.096   0.080  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.807  -3.010   0.666  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.538  -5.151   0.183  0.00  0.00           O+0
HETATM   20  N   UNK     0       2.464   0.457  -0.922  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.634   1.777  -0.513  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.787   2.320  -0.646  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.596   2.670   0.085  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.252   3.607   1.060  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.861   4.812   0.457  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.748   5.546  -0.283  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.307   4.634  -1.376  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.816   3.341  -0.942  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.348   2.841  -1.557  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.485   3.253  -2.785  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.399   1.964  -1.071  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.976   2.201   0.274  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.588   3.540   0.393  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.896   3.773   0.048  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.442   5.059   0.184  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.656   6.088   0.666  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.346   5.864   1.014  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.839   4.585   0.868  0.00  0.00           C+0
HETATM   39  N   UNK     0      -1.073   0.594  -1.389  0.00  0.00           N+0
HETATM   40  C   UNK     0      -1.366  -0.605  -0.775  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.053  -1.475  -1.449  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.337  -3.416   0.383  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.499  -4.496   0.676  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.809  -5.774   0.237  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.961  -5.963  -0.495  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.787  -4.903  -0.785  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.492  -3.629  -0.356  0.00  0.00           C+0
HETATM   48  H   UNK     0      -7.790  -3.633  -0.892  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.287  -1.916  -1.003  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.499  -2.545   0.535  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.700  -0.437   0.153  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.907  -1.997   2.283  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.583  -0.375   1.822  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.637  -2.200   0.447  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.410   0.136   2.170  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.088  -1.052  -0.871  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.152  -2.091  -1.201  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.302  -2.697   0.236  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.690  -0.767   0.483  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.730  -1.553   1.812  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.352  -3.782   0.967  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.734  -2.807   1.489  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.984  -2.210  -1.109  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.638  -3.374  -1.336  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.806  -4.424  -1.802  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.910  -5.261  -0.468  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.576  -5.761   0.988  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.783   0.222  -1.914  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.965   2.034   0.699  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.504   3.918   1.815  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.040   3.026   1.585  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.203   5.471   1.285  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.661   4.616  -0.264  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.928   5.795   0.418  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.147   6.466  -0.769  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.213   4.445  -2.015  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.599   5.197  -2.014  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.313   2.172  -1.748  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.849   1.484   0.378  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.354   2.061   1.143  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.529   2.984  -0.332  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.477   5.210  -0.097  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.086   7.077   0.768  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.767   6.695   1.386  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.832   4.392   1.136  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.493   0.519  -2.297  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.621  -4.300   1.244  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.160  -6.626   0.460  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.265  -6.932  -0.869  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.706  -5.013  -1.361  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5   51                                                  
CONECT    5    4    6   42                                                  
CONECT    6    5    7   52   53                                             
CONECT    7    6    8   40   54                                             
CONECT    8    7    9   55                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20   56                                             
CONECT   12   11   13   57   58                                             
CONECT   13   12   14   59   60                                             
CONECT   14   13   15   61   62                                             
CONECT   15   14   16   63   64                                             
CONECT   16   15   17   65   66                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   67                                                       
CONECT   20   11   21   68                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28   69                                             
CONECT   24   23   25   70   71                                             
CONECT   25   24   26   72   73                                             
CONECT   26   25   27   74   75                                             
CONECT   27   26   28   76   77                                             
CONECT   28   27   29   23                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39   78                                             
CONECT   32   31   33   79   80                                             
CONECT   33   32   34   38                                                  
CONECT   34   33   35   81                                                  
CONECT   35   34   36   82                                                  
CONECT   36   35   37   83                                                  
CONECT   37   36   38   84                                                  
CONECT   38   37   33   85                                                  
CONECT   39   31   40   86                                                  
CONECT   40   39   41    7                                                  
CONECT   41   40                                                            
CONECT   42    5   43   47                                                  
CONECT   43   42   44   87                                                  
CONECT   44   43   45   88                                                  
CONECT   45   44   46   89                                                  
CONECT   46   45   47   90                                                  
CONECT   47   46    3   42                                                  
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    4                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  188    0
END

RDKit          3D

90 94  0  0  0  0  0  0  0  0999 V2000
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    6.8059   -4.4239   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  4  5  2  0
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  9 10  2  0
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  5 42  1  0
 42 43  2  0
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 38 33  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  6
  8 55  1  0
 11 56  1  6
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 19 67  1  0
 20 68  1  0
 23 69  1  1
 24 70  1  0
 24 71  1  0
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 25 73  1  0
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 27 76  1  0
 27 77  1  0
 31 78  1  6
 32 79  1  0
 32 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 38 85  1  0
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 44 88  1  0
 45 89  1  0
 46 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-[(3S,6S,9S,15AR)-9-benzyl-1,4,7-trihydroxy-6-[(1-methoxy-1H-indol-3-yl)methyl]-10-oxo-3H,6H,9H,10H,12H,13H,14H,15H,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl]hexanoate	Generator

Chemical Formula

C₃₅H₄₃N₅O₇

Average Mass

645.7570 Da

Monoisotopic Mass

645.31625 Da

IUPAC Name

6-[(3S,6S,9S,15aR)-9-benzyl-6-[(1-methoxy-1H-indol-3-yl)methyl]-1,4,7,10-tetraoxo-tetradecahydro-1H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl]hexanoic acid

Traditional Name

6-[(3S,6S,9S,15aR)-9-benzyl-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetraoxo-decahydro-2H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl]hexanoic acid

CAS Registry Number

Not Available

SMILES

CON1C=C(C[C@@H]2NC(=O)[C@H](CCCCCC(O)=O)NC(=O)[C@H]3CCCCN3C(=O)[C@H](CC3=CC=CC=C3)NC2=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C35H43N5O7/c1-47-40-22-24(25-14-8-9-16-29(25)40)21-27-33(44)38-28(20-23-12-4-2-5-13-23)35(46)39-19-11-10-17-30(39)34(45)36-26(32(43)37-27)15-6-3-7-18-31(41)42/h2,4-5,8-9,12-14,16,22,26-28,30H,3,6-7,10-11,15,17-21H2,1H3,(H,36,45)(H,37,43)(H,38,44)(H,41,42)/t26-,27-,28-,30+/m0/s1

InChI Key

NTAHFSRRNUUVIN-VNDOHOEKSA-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
Fusarium fujikuroi	NPAtlas	24195442

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	3.01	ALOGPS
logP	2.67	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	174.06 m³·mol⁻¹	ChemAxon
Polarizability	69.59 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA008522

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31142541

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72945291

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

von Bargen KW, Niehaus EM, Bergander K, Brun R, Tudzynski B, Humpf HU: Structure elucidation and antimalarial activity of apicidin F: an apicidin-like compound produced by Fusarium fujikuroi. J Nat Prod. 2013 Nov 22;76(11):2136-40. doi: 10.1021/np4006053. Epub 2013 Nov 6. [PubMed:24195442 ]

Showing NP-Card for Apicidin F (NP0012211)

MOL for NP0012211 (Apicidin F)

3D MOL for NP0012211 (Apicidin F)

3D SDF for NP0012211 (Apicidin F)

3D-SDF for NP0012211 (Apicidin F)

PDB for NP0012211 (Apicidin F)

3D PDB for NP0012211 (Apicidin F)

SMILES for NP0012211 (Apicidin F)

INCHI for NP0012211 (Apicidin F)

Structure for NP0012211 (Apicidin F)

3D Structure for NP0012211 (Apicidin F)