NP-MRD: Showing NP-Card for Tiahuramide B (NP0018151)

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Record Information

Version

2.0

Created at

2021-01-06 02:44:23 UTC

Updated at

2021-07-15 17:27:26 UTC

NP-MRD ID

NP0018151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tiahuramide B

Provided By

NPAtlas

Description

Tiahuramide B is found in Lyngbya majuscula. Tiahuramide B was first documented in 2018 (PMID: 29792428). Based on a literature review very few articles have been published on Tiahuramide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107393D          

115117  0  0  0  0            999 V2000
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M  END

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107393D          

115117  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0018151

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H62N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)43(9)34(26(5)6)40(50)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)44(10)35(27(7)12-2)41(51)52-31/h11,14,16-17,19-20,25-28,30-35H,1,12-13,15,18,21-24H2,2-10H3,(H,42,46)/t27-,28-,30-,31+,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
STWXMGWZPNZIOX-YYUBPKKPSA-N

> <FORMULA>
C41H62N4O8

> <MOLECULAR_WEIGHT>
738.967

> <EXACT_MASS>
738.456764972

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.57874971662523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,7S,10S,13S,16S,21aS)-16-benzyl-3-[(2S)-butan-2-yl]-2,7,12-trimethyl-6-(pent-4-en-1-yl)-10,13-bis(propan-2-yl)-octadecahydro-1H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.902655830333332

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.395438990325708

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584261366070837

> <JCHEM_PKA_STRONGEST_BASIC>
-1.096330151483698

> <JCHEM_POLAR_SURFACE_AREA>
142.63

> <JCHEM_REFRACTIVITY>
201.14400000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,7S,10S,13S,16S,21aS)-16-benzyl-3-[(2S)-butan-2-yl]-10,13-diisopropyl-2,7,12-trimethyl-6-(pent-4-en-1-yl)-decahydro-3H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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    0.0679    4.2247    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    5.3696   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    4.3155   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    6.1904    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    5.7697    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399    4.4599    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    4.2563    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    0.1377    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    0.5184   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    2.1477   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403   -0.0254   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    0.7849    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3767    3.1440    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    4.6959    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045    3.9310   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -1.6211    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -3.8241   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -1.6988   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438   -3.2716   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507   -2.2360   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -4.0392   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -5.2853   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -4.5064   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -3.1858    2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -4.4287    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -2.8376    2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -3.6015    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -5.3479   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -6.6564   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787   -5.1523   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -6.2119   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -6.8050    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -5.2596    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -5.6001    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -3.2210   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -2.5090   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988   -3.1038    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -4.0512   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -2.7628    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 45 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52  6  1  0
 23 19  1  0
 33 28  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  6
 10 64  1  1
 11 65  1  6
 12 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 14 73  1  0
 16 74  1  0
 16 75  1  0
 16 76  1  0
 19 77  1  1
 20 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 26 84  1  1
 27 85  1  0
 27 86  1  0
 29 87  1  0
 30 88  1  0
 31 89  1  0
 32 90  1  0
 33 91  1  0
 37 92  1  1
 38 93  1  1
 39 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 40 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 45103  1  1
 46104  1  6
 47105  1  0
 47106  1  0
 47107  1  0
 48108  1  0
 48109  1  0
 48110  1  0
 49111  1  0
 52112  1  6
 53113  1  0
 53114  1  0
 53115  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      -8.089  -1.900   0.676  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.571  -0.687   0.717  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.305   0.007  -0.569  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.823   0.330  -0.658  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.033  -0.957  -0.602  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.526  -0.687  -0.707  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.070   0.086   0.316  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.015   0.866   0.592  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.950   0.448   1.191  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.913   2.333   0.252  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.284   2.943   0.228  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.846   2.719   1.647  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.260   4.414   0.034  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.556   5.213   1.078  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.208   2.471  -0.997  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.914   2.330  -2.282  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.189   2.762  -1.002  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.865   2.242  -1.927  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.828   3.594  -0.033  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.682   4.723  -0.658  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.131   5.367   0.641  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.030   4.311   1.700  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.778   3.078   0.907  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.280   1.769   1.054  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.147   1.302   2.268  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.916   0.833   0.130  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.987   1.371  -0.777  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.167   1.911  -0.101  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.190   1.006   0.207  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.316   1.449   0.821  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.480   2.794   1.155  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.461   3.643   0.839  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.284   3.230   0.205  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.067  -0.113  -0.476  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.469  -1.306  -1.049  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.229  -1.561  -2.292  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.177  -2.286  -0.216  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.028  -3.275  -0.953  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.123  -2.565  -1.754  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.338  -4.277  -1.790  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.405  -2.841   0.879  0.00  0.00           N+0
HETATM   42  C   UNK     0       3.273  -3.356   1.982  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.034  -2.939   1.065  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.608  -2.322   2.135  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.039  -3.595   0.305  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.191  -5.088   0.117  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.873  -5.779  -0.657  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.196  -5.736   1.518  0.00  0.00           C+0
HETATM   49  N   UNK     0      -0.447  -2.934  -0.910  0.00  0.00           N+0
HETATM   50  C   UNK     0      -1.480  -1.986  -1.086  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.079  -0.858  -1.563  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.903  -2.086  -0.819  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.367  -3.030   0.222  0.00  0.00           C+0
HETATM   54  H   UNK     0      -8.330  -2.416  -0.250  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.286  -2.413   1.605  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.351  -0.224   1.668  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.877   0.957  -0.564  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.643  -0.572  -1.439  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.582   0.975  -1.515  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.591   0.926   0.267  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.203  -1.326   0.461  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.374  -1.708  -1.310  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.350  -0.258  -1.733  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.382   2.833   1.090  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.982   2.500  -0.462  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.155   3.133   2.424  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.925   1.632   1.856  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.841   3.175   1.761  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.340   4.742  -0.050  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.838   4.713  -0.963  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.978   6.067   0.616  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.938   4.643   1.780  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.356   5.722   1.700  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.949   2.042  -2.147  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.786   3.243  -2.917  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.395   1.530  -2.842  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.068   4.225   0.555  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.987   5.370  -1.229  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.503   4.316  -1.248  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.394   6.190   0.830  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.152   5.770   0.511  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.040   4.460   2.219  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.861   4.256   2.379  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.573   0.138   0.816  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.296   0.518  -1.423  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.610   2.148  -1.472  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.040  -0.025  -0.061  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.134   0.785   1.077  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.377   3.144   1.644  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.527   4.696   1.070  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.505   3.931  -0.034  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.999  -1.621   0.273  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.605  -3.824  -0.146  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.721  -1.699  -2.308  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.544  -3.272  -2.496  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.951  -2.236  -1.103  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.295  -4.039  -1.967  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.335  -5.285  -1.274  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.891  -4.506  -2.749  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.804  -3.186   2.967  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.497  -4.429   1.819  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.241  -2.838   2.014  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.997  -3.602   0.926  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.159  -5.348  -0.298  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.447  -6.656  -1.221  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.379  -5.152  -1.411  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.682  -6.212  -0.018  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.376  -6.805   1.352  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.953  -5.260   2.160  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.822  -5.600   1.941  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.122  -3.221  -1.783  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.348  -2.509  -1.799  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.499  -3.104   0.104  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.047  -4.051  -0.080  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.203  -2.763   1.261  0.00  0.00           H+0
CONECT    1    2   54   55                                                  
CONECT    2    1    3   56                                                  
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   59   60                                             
CONECT    5    4    6   61   62                                             
CONECT    6    5    7   52   63                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15   64                                             
CONECT   11   10   12   13   65                                             
CONECT   12   11   66   67   68                                             
CONECT   13   11   14   69   70                                             
CONECT   14   13   71   72   73                                             
CONECT   15   10   16   17                                                  
CONECT   16   15   74   75   76                                             
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23   77                                             
CONECT   20   19   21   78   79                                             
CONECT   21   20   22   80   81                                             
CONECT   22   21   23   82   83                                             
CONECT   23   22   24   19                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34   84                                             
CONECT   27   26   28   85   86                                             
CONECT   28   27   29   33                                                  
CONECT   29   28   30   87                                                  
CONECT   30   29   31   88                                                  
CONECT   31   30   32   89                                                  
CONECT   32   31   33   90                                                  
CONECT   33   32   28   91                                                  
CONECT   34   26   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41   92                                             
CONECT   38   37   39   40   93                                             
CONECT   39   38   94   95   96                                             
CONECT   40   38   97   98   99                                             
CONECT   41   37   42   43                                                  
CONECT   42   41  100  101  102                                             
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49  103                                             
CONECT   46   45   47   48  104                                             
CONECT   47   46  105  106  107                                             
CONECT   48   46  108  109  110                                             
CONECT   49   45   50  111                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53    6  112                                             
CONECT   53   52  113  114  115                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   14                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   40                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   52                                                            
CONECT  113   53                                                            
CONECT  114   53                                                            
CONECT  115   53                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  234    0
END

RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
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 53115  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂N₄O₈

Average Mass

738.9670 Da

Monoisotopic Mass

738.45676 Da

IUPAC Name

(3S,6R,7S,10S,13S,16S,21aS)-16-benzyl-3-[(2S)-butan-2-yl]-2,7,12-trimethyl-6-(pent-4-en-1-yl)-10,13-bis(propan-2-yl)-octadecahydro-1H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone

Traditional Name

(3S,6R,7S,10S,13S,16S,21aS)-16-benzyl-3-[(2S)-butan-2-yl]-10,13-diisopropyl-2,7,12-trimethyl-6-(pent-4-en-1-yl)-decahydro-3H-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC=C)OC1=O)C(C)C

InChI Identifier

InChI=1S/C41H62N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)43(9)34(26(5)6)40(50)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)44(10)35(27(7)12-2)41(51)52-31/h11,14,16-17,19-20,25-28,30-35H,1,12-13,15,18,21-24H2,2-10H3,(H,42,46)/t27-,28-,30-,31+,32-,33-,34-,35-/m0/s1

InChI Key

STWXMGWZPNZIOX-YYUBPKKPSA-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
Lyngbya majuscula	NPAtlas	29792428

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	4.66	ALOGPS
logP	5.9	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	142.63 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	201.14 m³·mol⁻¹	ChemAxon
Polarizability	81.58 Å³	ChemAxon
Number of Rings	3	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

NPA022652

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65791026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589990

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Levert A, Alvarino R, Bornancin L, Abou Mansour E, Burja AM, Geneviere AM, Bonnard I, Alonso E, Botana L, Banaigs B: Structures and Activities of Tiahuramides A-C, Cyclic Depsipeptides from a Tahitian Collection of the Marine Cyanobacterium Lyngbya majuscula. J Nat Prod. 2018 Jun 22;81(6):1301-1310. doi: 10.1021/acs.jnatprod.7b00751. Epub 2018 May 24. [PubMed:29792428 ]

Showing NP-Card for Tiahuramide B (NP0018151)

MOL for NP0018151 (Tiahuramide B)

3D MOL for NP0018151 (Tiahuramide B)

3D SDF for NP0018151 (Tiahuramide B)

3D-SDF for NP0018151 (Tiahuramide B)

PDB for NP0018151 (Tiahuramide B)

3D PDB for NP0018151 (Tiahuramide B)

SMILES for NP0018151 (Tiahuramide B)

INCHI for NP0018151 (Tiahuramide B)

Structure for NP0018151 (Tiahuramide B)

3D Structure for NP0018151 (Tiahuramide B)