NP-MRD: Showing NP-Card for Similanamide (NP0013917)

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Record Information

Version

2.0

Created at

2021-01-05 23:12:35 UTC

Updated at

2021-07-15 17:15:49 UTC

NP-MRD ID

NP0013917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Similanamide

Provided By

NPAtlas

Description

(11S,14R,17S,20S,23R)-10,13,16,19-tetrahydroxy-17,21-dimethyl-14,20-bis(2-methylpropyl)-11-(propan-2-yl)-1,9,12,15,18,21-hexaazatricyclo[21.4.0.0³,⁸]Heptacosa-3,5,7,9,12,15,18-heptaene-2,22-dione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Similanamide is found in Aspergillus. Similanamide was first documented in 2015 (PMID: 25789601). Based on a literature review very few articles have been published on (11S,14R,17S,20S,23R)-10,13,16,19-tetrahydroxy-17,21-dimethyl-14,20-bis(2-methylpropyl)-11-(propan-2-yl)-1,9,12,15,18,21-hexaazatricyclo[21.4.0.0³,⁸]Heptacosa-3,5,7,9,12,15,18-heptaene-2,22-dione (PMID: 26348363).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106593D          

 98100  0  0  0  0            999 V2000
   -3.8282   -2.7791    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -2.7187   -0.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9257   -3.0245   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -1.3295   -1.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8506   -0.9899   -1.3953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3176   -2.0723   -2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -2.2657   -3.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -2.9094   -2.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -2.7482   -1.0157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2826   -4.0981   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -2.5927   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -2.5588   -2.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -2.4807   -1.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -1.5821   -0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2237   -2.1842    0.5110 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4963   -4.5802    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -3.7476    1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -1.0435    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -1.8478    1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    0.2693    1.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    1.5173    0.8128 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7340    2.0036    0.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8091    3.3346   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    2.2405    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    1.5476   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    0.4612   -0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    2.6338   -1.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    3.9382   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    4.9411   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    6.2717   -1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    6.6557   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    5.6763    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    4.3112    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    3.4459    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    3.8267    2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    2.2814    0.8663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    1.1200    1.6912 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7385    2.3719   -2.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.3255   -1.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    0.3229   -3.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -3.7292    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0869   -4.0459   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4452   -1.1494   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -3.7883   -2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3926   -4.7723   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -4.5227   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -4.0729    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -3.2395   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -0.7466   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -1.3328    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -2.3295   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -3.1801    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -5.4630    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -4.8926   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -4.5379    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -4.0502    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -4.5632    2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073   -2.8410    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    0.2969    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    2.3080    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    1.2479    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    3.5997   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    3.2310   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3004    1.3495    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0973    7.7186   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    6.0656    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    1.2036    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    0.1750    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    1.5242    3.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    0.1289    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    3.0576    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516    1.8235    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    1.7774    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    0.3690    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7776   -0.1357   -3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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M  END

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
   -3.8282   -2.7791    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -2.7187   -0.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9257   -3.0245   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -1.3295   -1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -0.9899   -1.3953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3176   -2.0723   -2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -2.2657   -3.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -2.9094   -2.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -2.7482   -1.0157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2826   -4.0981   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -2.5927   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -2.5588   -2.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -2.4807   -1.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4963   -4.5802    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0088    6.2717   -1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1973    1.1200    1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4686    1.9831    2.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912    1.4434    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174    2.1080   -0.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3741    1.5466   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042106593D          

 98100  0  0  0  0            999 V2000
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 34 29  1  0  0  0  0
 42 37  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  6  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5 56  1  1  0  0  0
  8 57  1  0  0  0  0
  9 58  1  1  0  0  0
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 42 95  1  6  0  0  0
 46 96  1  0  0  0  0
 46 97  1  0  0  0  0
 46 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C([H])C([H])=C([H])C([H])=C2C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H52N6O6/c1-19(2)17-25-30(42)38-28(21(5)6)32(44)36-24-14-10-9-13-23(24)33(45)40-16-12-11-15-26(40)34(46)39(8)27(18-20(3)4)31(43)35-22(7)29(41)37-25/h9-10,13-14,19-22,25-28H,11-12,15-18H2,1-8H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t22-,25+,26+,27-,28-/m0/s1

> <INCHI_KEY>
MFLJIVQNUIVQOL-BAVZPMSTSA-N

> <FORMULA>
C34H52N6O6

> <MOLECULAR_WEIGHT>
640.826

> <EXACT_MASS>
640.394833418

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
69.34230145773552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11S,14R,17S,20S,23R)-17,21-dimethyl-14,20-bis(2-methylpropyl)-11-(propan-2-yl)-1,9,12,15,18,21-hexaazatricyclo[21.4.0.0^{3,8}]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.395915661333332

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.246919930594961

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.63214347138648

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5671729380369115

> <JCHEM_POLAR_SURFACE_AREA>
157.02

> <JCHEM_REFRACTIVITY>
175.55010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S,14R,17S,20S,23R)-11-isopropyl-17,21-dimethyl-14,20-bis(2-methylpropyl)-1,9,12,15,18,21-hexaazatricyclo[21.4.0.0^{3,8}]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 45  5  1  0
 34 29  1  0
 42 37  1  0
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  2 50  1  6
  3 51  1  0
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  4 54  1  0
  4 55  1  0
  5 56  1  1
  8 57  1  0
  9 58  1  1
 10 59  1  0
 10 60  1  0
 10 61  1  0
 13 62  1  0
 14 63  1  6
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 15 65  1  0
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 25 80  1  0
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 30 83  1  0
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 33 86  1  0
 38 87  1  0
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 39 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  6
 46 96  1  0
 46 97  1  0
 46 98  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.828  -2.779   0.666  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.443  -2.719  -0.714  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.926  -3.025  -0.543  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.353  -1.329  -1.310  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.851  -0.990  -1.395  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.318  -2.072  -2.304  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.903  -2.266  -3.429  0.00  0.00           O+0
HETATM    8  N   UNK     0      -1.232  -2.909  -2.051  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.200  -2.748  -1.016  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.283  -4.098  -0.280  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.133  -2.593  -1.632  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.079  -2.559  -2.942  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.399  -2.481  -1.053  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.005  -1.582  -0.152  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.224  -2.184   0.511  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.047  -3.370   1.354  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.496  -4.580   0.670  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.420  -3.748   1.963  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.208  -1.044   0.966  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.425  -1.848   1.534  0.00  0.00           O+0
HETATM   21  N   UNK     0       2.224   0.269   1.476  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.322   1.517   0.813  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.734   2.004   0.607  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.809   3.335  -0.102  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.418   2.240   1.966  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.471   1.548  -0.377  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.869   0.461  -0.716  0.00  0.00           O+0
HETATM   28  N   UNK     0       1.207   2.634  -1.238  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.781   3.938  -0.931  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.315   4.941  -1.770  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.009   6.272  -1.598  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.160   6.656  -0.586  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.357   5.676   0.227  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.073   4.311   0.088  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.716   3.446   1.054  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.533   3.827   2.304  0.00  0.00           O+0
HETATM   37  N   UNK     0      -1.494   2.281   0.866  0.00  0.00           N+0
HETATM   38  C   UNK     0      -1.197   1.120   1.691  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.294   1.147   2.779  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.469   1.983   2.245  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.691   1.443   0.816  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.617   2.108  -0.023  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.374   1.547  -1.331  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.738   2.372  -2.117  0.00  0.00           O+0
HETATM   45  N   UNK     0      -2.662   0.326  -1.960  0.00  0.00           N+0
HETATM   46  C   UNK     0      -2.804   0.323  -3.442  0.00  0.00           C+0
HETATM   47  H   UNK     0      -4.203  -3.729   1.146  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.146  -1.931   1.310  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.729  -2.869   0.634  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.939  -3.476  -1.330  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.230  -3.026   0.526  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.087  -4.046  -0.954  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.566  -2.323  -1.098  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.714  -1.339  -2.366  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.927  -0.656  -0.695  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.445  -1.149  -0.402  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.063  -3.788  -2.640  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.422  -1.899  -0.377  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.393  -4.772  -0.886  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.293  -4.523  -0.336  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.133  -4.073   0.723  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.090  -3.240  -1.418  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.434  -0.747  -0.778  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.643  -1.333   1.141  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.019  -2.329  -0.289  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.368  -3.180   2.236  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.519  -5.463   1.413  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.126  -4.893  -0.201  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.459  -4.538   0.363  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.048  -4.050   1.083  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.296  -4.563   2.680  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.907  -2.841   2.382  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.152   0.297   2.547  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.883   2.308   1.504  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.345   1.248   0.110  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.910   3.600  -0.087  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.574   3.231  -1.170  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.318   4.143   0.434  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.934   3.133   2.413  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.471   2.478   1.747  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.300   1.349   2.618  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.357   2.409  -2.279  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.986   4.724  -2.588  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.426   7.037  -2.251  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.097   7.719  -0.432  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.014   6.066   1.021  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.260   1.204   2.273  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.239   0.175   1.145  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.934   1.524   3.732  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.703   0.129   2.937  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.233   3.058   2.233  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.352   1.823   2.875  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.698   1.777   0.517  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.588   0.369   0.931  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.087   3.149  -0.202  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.997  -0.206  -3.938  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.748   1.369  -3.850  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.778  -0.136  -3.692  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4   50                                             
CONECT    3    2   51   52   53                                             
CONECT    4    2    5   54   55                                             
CONECT    5    4    6   45   56                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   57                                                  
CONECT    9    8   10   11   58                                             
CONECT   10    9   59   60   61                                             
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   62                                                  
CONECT   14   13   15   19   63                                             
CONECT   15   14   16   64   65                                             
CONECT   16   15   17   18   66                                             
CONECT   17   16   67   68   69                                             
CONECT   18   16   70   71   72                                             
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   73                                                  
CONECT   22   21   23   26   74                                             
CONECT   23   22   24   25   75                                             
CONECT   24   23   76   77   78                                             
CONECT   25   23   79   80   81                                             
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   82                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   83                                                  
CONECT   31   30   32   84                                                  
CONECT   32   31   33   85                                                  
CONECT   33   32   34   86                                                  
CONECT   34   33   35   29                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39   87   88                                             
CONECT   39   38   40   89   90                                             
CONECT   40   39   41   91   92                                             
CONECT   41   40   42   93   94                                             
CONECT   42   41   43   37   95                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46    5                                                  
CONECT   46   45   96   97   98                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   28                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   46                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  200    0
END

RDKit          3D

98100  0  0  0  0  0  0  0  0999 V2000
   -3.8282   -2.7791    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -2.7187   -0.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9257   -3.0245   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -1.3295   -1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -0.9899   -1.3953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3176   -2.0723   -2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -2.2657   -3.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -2.9094   -2.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -2.7482   -1.0157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2826   -4.0981   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -2.5927   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -2.5588   -2.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -2.4807   -1.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -1.5821   -0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2237   -2.1842    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -3.3703    1.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4963   -4.5802    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -3.7476    1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -1.0435    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -1.8478    1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    0.2693    1.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    1.5173    0.8128 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7340    2.0036    0.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8091    3.3346   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    2.2405    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    1.5476   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    0.4612   -0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    2.6338   -1.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    3.9382   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    4.9411   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    6.2717   -1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    6.6557   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    5.6763    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    4.3112    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    3.4459    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    3.8267    2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    2.2814    0.8663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    1.1200    1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    1.1470    2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    1.9831    2.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912    1.4434    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174    2.1080   -0.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3741    1.5466   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    2.3719   -2.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.3255   -1.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    0.3229   -3.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -3.7292    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459   -1.9308    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -2.8687    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390   -3.4763   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2298   -3.0265    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0869   -4.0459   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5657   -2.3230   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137   -1.3393   -2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269   -0.6564   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -1.1494   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -3.7883   -2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.8989   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -4.7723   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -4.5227   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -4.0729    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -3.2395   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -0.7466   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -1.3328    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -2.3295   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -3.1801    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -5.4630    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256   -4.8926   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -4.5379    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -4.0502    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -4.5632    2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073   -2.8410    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    0.2969    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    2.3080    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    1.2479    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    3.5997   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    3.2310   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    4.1427    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    3.1333    2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    2.4780    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    1.3495    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    2.4085   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857    4.7243   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    7.0371   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    7.7186   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    6.0656    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    1.2036    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    0.1750    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    1.5242    3.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    0.1289    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    3.0576    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516    1.8235    2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    1.7774    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    0.3690    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    3.1488   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.2059   -3.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    1.3685   -3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -0.1357   -3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45  5  1  0
 34 29  1  0
 42 37  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  6
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  1
  8 57  1  0
  9 58  1  1
 10 59  1  0
 10 60  1  0
 10 61  1  0
 13 62  1  0
 14 63  1  6
 15 64  1  0
 15 65  1  0
 16 66  1  1
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 18 72  1  0
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 22 74  1  1
 23 75  1  6
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 24 78  1  0
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 32 85  1  0
 33 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  6
 46 96  1  0
 46 97  1  0
 46 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂N₆O₆

Average Mass

640.8260 Da

Monoisotopic Mass

640.39483 Da

IUPAC Name

(11S,14R,17S,20S,23R)-17,21-dimethyl-14,20-bis(2-methylpropyl)-11-(propan-2-yl)-1,9,12,15,18,21-hexaazatricyclo[21.4.0.0^{3,8}]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone

Traditional Name

(11S,14R,17S,20S,23R)-11-isopropyl-17,21-dimethyl-14,20-bis(2-methylpropyl)-1,9,12,15,18,21-hexaazatricyclo[21.4.0.0^{3,8}]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCCN2C(=O)C2=CC=CC=C2NC(=O)[C@@H](NC1=O)C(C)C

InChI Identifier

InChI=1S/C34H52N6O6/c1-19(2)17-25-30(42)38-28(21(5)6)32(44)36-24-14-10-9-13-23(24)33(45)40-16-12-11-15-26(40)34(46)39(8)27(18-20(3)4)31(43)35-22(7)29(41)37-25/h9-10,13-14,19-22,25-28H,11-12,15-18H2,1-8H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t22-,25+,26+,27-,28-/m0/s1

InChI Key

MFLJIVQNUIVQOL-BAVZPMSTSA-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
Aspergillus	NPAtlas	25789601

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Benzenoid
Piperidine
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.97	ALOGPS
logP	3.4	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	157.02 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	175.55 m³·mol⁻¹	ChemAxon
Polarizability	69.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018864

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35516825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588361

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Prompanya C, Fernandes C, Cravo S, Pinto MM, Dethoup T, Silva AM, Kijjoa A: A new cyclic hexapeptide and a new isocoumarin derivative from the marine sponge-associated fungus Aspergillus similanensis KUFA 0013. Mar Drugs. 2015 Mar 17;13(3):1432-50. doi: 10.3390/md13031432. [PubMed:25789601 ]
Masuda Y, Tanaka R, Ganesan A, Doi T: Structure Revision of Similanamide to PF1171C by Total Synthesis. J Nat Prod. 2015 Sep 25;78(9):2286-91. doi: 10.1021/acs.jnatprod.5b00643. Epub 2015 Sep 8. [PubMed:26348363 ]

Showing NP-Card for Similanamide (NP0013917)

MOL for NP0013917 (Similanamide)

3D MOL for NP0013917 (Similanamide)

3D SDF for NP0013917 (Similanamide)

3D-SDF for NP0013917 (Similanamide)

PDB for NP0013917 (Similanamide)

3D PDB for NP0013917 (Similanamide)

SMILES for NP0013917 (Similanamide)

INCHI for NP0013917 (Similanamide)

Structure for NP0013917 (Similanamide)

3D Structure for NP0013917 (Similanamide)