NP-MRD: Showing NP-Card for Aestuaramide B (NP0011503)

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Record Information

Version

2.0

Created at

2021-01-05 21:10:13 UTC

Updated at

2021-07-15 17:09:07 UTC

NP-MRD ID

NP0011503

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aestuaramide B

Provided By

NPAtlas

Description

Aestuaramide B is found in Lyngbya aestuarii. Based on a literature review very few articles have been published on (2S,8S,15S,18S,24S)-10,17,26-trihydroxy-24-[(4-hydroxyphenyl)methyl]-8-[2-(methylsulfanyl)ethyl]-15-(propan-2-yl)-13,29-dithia-6,9,16,22,25,30,31-heptaazapentacyclo[25.2.1.1¹¹,¹⁴.0²,⁶.0¹⁸,²²]Hentriaconta-1(30),9,11,14(31),16,25,27-heptaene-7,23-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

 94 99  0  0  0  0            999 V2000
    8.4777   -0.0490    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1879   -0.7803    1.6060 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2059   -0.9820    0.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9342    0.1402   -0.6956 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    1.5037   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268    2.2928   -0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    2.1868    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192    3.0893    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    3.5571    1.8149 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    2.6160    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.9982    0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    2.4129    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6515    3.7059    0.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4547    3.9301    2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    4.8098    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0806   -2.7625    0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1127    0.3889    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307012121543D          

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 46 89  1  0  0  0  0
 46 90  1  0  0  0  0
 47 91  1  0  0  0  0
 47 92  1  0  0  0  0
 48 93  1  0  0  0  0
 48 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C3=C([H])SC(=N3)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H43N7O6S3/c1-19(2)28-33-39-25(18-51-33)29(44)36-22(12-15-49-3)34(47)42-14-5-7-27(42)32-38-24(17-50-32)30(45)37-23(16-20-8-10-21(43)11-9-20)35(48)41-13-4-6-26(41)31(46)40-28/h8-11,17-19,22-23,26-28,43H,4-7,12-16H2,1-3H3,(H,36,44)(H,37,45)(H,40,46)/t22-,23-,26-,27-,28-/m0/s1

> <INCHI_KEY>
HASVRKZRWCGMOX-CINPPDSJSA-N

> <FORMULA>
C35H43N7O6S3

> <MOLECULAR_WEIGHT>
753.95

> <EXACT_MASS>
753.243695655

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
78.50427277963168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,8S,15S,18S,24S)-24-[(4-hydroxyphenyl)methyl]-8-[2-(methylsulfanyl)ethyl]-15-(propan-2-yl)-13,29-dithia-6,9,16,22,25,30,31-heptaazapentacyclo[25.2.1.1^{11,14}.0^{2,6}.0^{18,22}]hentriaconta-1(30),11,14(31),27-tetraene-7,10,17,23,26-pentone

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.7981853643333316

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.924166711607283

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50190268085944

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8361338161718667

> <JCHEM_POLAR_SURFACE_AREA>
173.93

> <JCHEM_REFRACTIVITY>
194.44459999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,8S,15S,18S,24S)-24-[(4-hydroxyphenyl)methyl]-15-isopropyl-8-[2-(methylsulfanyl)ethyl]-13,29-dithia-6,9,16,22,25,30,31-heptaazapentacyclo[25.2.1.1^{11,14}.0^{2,6}.0^{18,22}]hentriaconta-1(30),11,14(31),27-tetraene-7,10,17,23,26-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
    8.4777   -0.0490    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9043   -0.2145    1.9158 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    0.1836    2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879   -0.7803    1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.9820    0.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9342    0.1402   -0.6956 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    1.5037   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268    2.2928   -0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    2.1868    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192    3.0893    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    3.5571    1.8149 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    2.6160    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.9982    0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    2.4129    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6515    3.7059    0.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4547    3.9301    2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    4.8098    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420    1.2349    0.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8480    0.3172    2.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    1.4968    1.0076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6628    2.3918    2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    1.9986    2.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901    1.1576    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0806   -2.7625    0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -1.5312   -0.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3333   -0.9954   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.0973   -2.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   -3.0525   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -2.2625   -0.7634 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -2.1872   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741   -3.3390   -0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0067    3.0512    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0245    4.4215   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    0.3889    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6101    3.4708    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    2.1844    3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311    1.3663    3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    2.8811    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6516   -3.2011   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 28 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50  5  1  0
 13  9  1  0
 25 21  1  0
 36 30  1  0
 44 40  1  0
 49 45  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  6
  6 60  1  0
 10 61  1  0
 14 62  1  6
 15 63  1  1
 16 64  1  0
 16 65  1  0
 16 66  1  0
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 17 68  1  0
 17 69  1  0
 18 70  1  0
 21 71  1  6
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 28 78  1  1
 29 79  1  0
 29 80  1  0
 31 81  1  0
 32 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 37 86  1  0
 41 87  1  0
 45 88  1  1
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 48 93  1  0
 48 94  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       8.478  -0.049   0.217  0.00  0.00           C+0
HETATM    2  S   UNK     0       7.904  -0.215   1.916  0.00  0.00           S+0
HETATM    3  C   UNK     0       6.185   0.184   2.175  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.188  -0.780   1.606  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.206  -0.982   0.144  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.934   0.140  -0.696  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.779   1.504  -0.404  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.727   2.293  -0.852  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.685   2.187   0.346  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.919   3.089   1.384  0.00  0.00           C+0
HETATM   11  S   UNK     0       2.333   3.557   1.815  0.00  0.00           S+0
HETATM   12  C   UNK     0       1.471   2.616   0.692  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.415   1.998   0.052  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.029   2.413   0.346  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.652   3.706   0.719  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.455   3.930   2.203  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.152   4.810   0.013  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.542   1.235   0.908  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.795   1.019   1.475  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.848   0.317   2.549  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.113   1.497   1.008  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.663   2.392   2.068  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.109   1.999   2.293  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.390   1.158   1.054  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.118   0.466   0.882  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.873  -0.908   0.634  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.673  -1.717   1.174  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.758  -1.432  -0.203  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.716  -0.865  -1.587  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.922  -1.129  -2.406  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.986  -0.259  -2.374  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.107  -0.490  -3.134  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.213  -1.593  -3.955  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.331  -1.863  -4.741  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.130  -2.446  -3.966  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.007  -2.235  -3.219  0.00  0.00           C+0
HETATM   37  N   UNK     0      -2.924  -2.867  -0.322  0.00  0.00           N+0
HETATM   38  C   UNK     0      -2.187  -3.838   0.394  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.709  -4.985   0.625  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.811  -3.571   0.895  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.255  -4.108   2.036  0.00  0.00           C+0
HETATM   42  S   UNK     0       1.303  -3.396   2.023  0.00  0.00           S+0
HETATM   43  C   UNK     0       1.148  -2.478   0.593  0.00  0.00           C+0
HETATM   44  N   UNK     0      -0.081  -2.763   0.202  0.00  0.00           N+0
HETATM   45  C   UNK     0       2.034  -1.531  -0.186  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.333  -0.995  -1.399  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.523  -2.097  -2.410  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.521  -3.053  -1.845  0.00  0.00           C+0
HETATM   49  N   UNK     0       3.142  -2.263  -0.763  0.00  0.00           N+0
HETATM   50  C   UNK     0       4.484  -2.187  -0.315  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.074  -3.339  -0.340  0.00  0.00           O+0
HETATM   52  H   UNK     0       7.755   0.499  -0.421  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.651  -1.083  -0.186  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.474   0.511   0.192  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.964   1.220   1.795  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.010   0.294   3.290  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.200  -0.476   2.017  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.441  -1.780   2.075  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.325  -1.302  -0.038  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.858  -0.095  -1.757  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.885   3.424   1.815  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.082   2.321  -0.775  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.671   3.826   0.382  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.422   4.114   2.725  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.202   4.801   2.429  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.007   3.051   2.707  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.463   5.352  -0.732  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.521   5.571   0.728  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.024   4.422  -0.526  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.113   0.389   0.882  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.067   1.971   0.005  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.610   3.471   1.816  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.144   2.184   3.024  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.231   1.366   3.218  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.769   2.881   2.348  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.207   0.467   1.334  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.645   1.824   0.216  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.778  -1.175   0.267  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.457   0.213  -1.613  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.870  -1.379  -2.111  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.988   0.642  -1.756  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.942   0.214  -3.093  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.054  -2.423  -4.307  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.225  -3.324  -4.627  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.200  -2.968  -3.302  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.652  -3.201  -0.986  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.707  -4.813   2.759  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.360  -0.711   0.464  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.281  -0.777  -1.192  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.897  -0.070  -1.716  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.914  -1.658  -3.368  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.516  -2.559  -2.588  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.246  -3.427  -2.568  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.939  -3.885  -1.362  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   55   56                                             
CONECT    4    3    5   57   58                                             
CONECT    5    4    6   50   59                                             
CONECT    6    5    7   60                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   61                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15   18   62                                             
CONECT   15   14   16   17   63                                             
CONECT   16   15   64   65   66                                             
CONECT   17   15   67   68   69                                             
CONECT   18   14   19   70                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25   71                                             
CONECT   22   21   23   72   73                                             
CONECT   23   22   24   74   75                                             
CONECT   24   23   25   76   77                                             
CONECT   25   24   26   21                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   37   78                                             
CONECT   29   28   30   79   80                                             
CONECT   30   29   31   36                                                  
CONECT   31   30   32   81                                                  
CONECT   32   31   33   82                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   83                                                       
CONECT   35   33   36   84                                                  
CONECT   36   35   30   85                                                  
CONECT   37   28   38   86                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44                                                  
CONECT   41   40   42   87                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   40                                                       
CONECT   45   43   46   49   88                                             
CONECT   46   45   47   89   90                                             
CONECT   47   46   48   91   92                                             
CONECT   48   47   49   93   94                                             
CONECT   49   48   50   45                                                  
CONECT   50   49   51    5                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61   10                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   41                                                            
CONECT   88   45                                                            
CONECT   89   46                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
CONECT   92   47                                                            
CONECT   93   48                                                            
CONECT   94   48                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  198    0
END

RDKit          3D

94 99  0  0  0  0  0  0  0  0999 V2000
    8.4777   -0.0490    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9043   -0.2145    1.9158 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    0.1836    2.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879   -0.7803    1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.9820    0.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9342    0.1402   -0.6956 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    1.5037   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268    2.2928   -0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    2.1868    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192    3.0893    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    3.5571    1.8149 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    2.6160    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.9982    0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    2.4129    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6515    3.7059    0.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4547    3.9301    2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    4.8098    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420    1.2349    0.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    1.0194    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    0.3172    2.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    1.4968    1.0076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6628    2.3918    2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    1.9986    2.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901    1.1576    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176    0.4659    0.8818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -0.9080    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -1.7173    1.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -1.4316   -0.2033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7164   -0.8647   -1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -1.1288   -2.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863   -0.2593   -2.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1069   -0.4903   -3.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2132   -1.5932   -3.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3314   -1.8628   -4.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -2.4461   -3.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067   -2.2354   -3.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -2.8672   -0.3221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -3.8384    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -4.9847    0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -3.5709    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -4.1084    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -3.3958    2.0227 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479   -2.4775    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -2.7625    0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -1.5312   -0.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3333   -0.9954   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.0973   -2.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   -3.0525   -1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -2.2625   -0.7634 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -2.1872   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741   -3.3390   -0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552    0.4987   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6514   -1.0833   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4744    0.5112    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    1.2203    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    0.2941    3.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   -0.4759    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415   -1.7802    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247   -1.3018   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   -0.0945   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    3.4241    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818    2.3212   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    3.8264    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215    4.1145    2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    4.8010    2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    3.0512    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625    5.3522   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    5.5713    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    4.4215   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    0.3889    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672    1.9713    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101    3.4708    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    2.1844    3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311    1.3663    3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    2.8811    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7783   -1.1752    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9425    0.2138   -3.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0539   -2.4227   -4.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -3.3241   -4.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6516   -3.2011   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2806   -0.7773   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5164   -2.5595   -2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -3.4273   -2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -3.8853   -1.3620 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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  9 10  2  0
 10 11  1  0
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 12 13  2  0
 12 14  1  0
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 17 68  1  0
 17 69  1  0
 18 70  1  0
 21 71  1  6
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 28 78  1  1
 29 79  1  0
 29 80  1  0
 31 81  1  0
 32 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 37 86  1  0
 41 87  1  0
 45 88  1  1
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 48 93  1  0
 48 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,8S,15S,18S,24S)-10,17,26-Trihydroxy-24-[(4-hydroxyphenyl)methyl]-8-[2-(methylsulphanyl)ethyl]-15-(propan-2-yl)-13,29-dithia-6,9,16,22,25,30,31-heptaazapentacyclo[25.2.1.1,.0,.0,]hentriaconta-1(30),9,11,14(31),16,25,27-heptaene-7,23-dione	Generator

Chemical Formula

C₃₅H₄₃N₇O₆S₃

Average Mass

753.9500 Da

Monoisotopic Mass

753.24370 Da

IUPAC Name

(2S,8S,15S,18S,24S)-24-[(4-hydroxyphenyl)methyl]-8-[2-(methylsulfanyl)ethyl]-15-(propan-2-yl)-13,29-dithia-6,9,16,22,25,30,31-heptaazapentacyclo[25.2.1.1^{11,14}.0^{2,6}.0^{18,22}]hentriaconta-1(30),11,14(31),27-tetraene-7,10,17,23,26-pentone

Traditional Name

(2S,8S,15S,18S,24S)-24-[(4-hydroxyphenyl)methyl]-15-isopropyl-8-[2-(methylsulfanyl)ethyl]-13,29-dithia-6,9,16,22,25,30,31-heptaazapentacyclo[25.2.1.1^{11,14}.0^{2,6}.0^{18,22}]hentriaconta-1(30),11,14(31),27-tetraene-7,10,17,23,26-pentone

CAS Registry Number

Not Available

SMILES

CSCC[C@@H]1NC(=O)C2=CSC(=N2)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C2=CSC(=N2)[C@@H]2CCCN2C1=O)C(C)C

InChI Identifier

InChI=1S/C35H43N7O6S3/c1-19(2)28-33-39-25(18-51-33)29(44)36-22(12-15-49-3)34(47)42-14-5-7-27(42)32-38-24(17-50-32)30(45)37-23(16-20-8-10-21(43)11-9-20)35(48)41-13-4-6-26(41)31(46)40-28/h8-11,17-19,22-23,26-28,43H,4-7,12-16H2,1-3H3,(H,36,44)(H,37,45)(H,40,46)/t22-,23-,26-,27-,28-/m0/s1

InChI Key

HASVRKZRWCGMOX-CINPPDSJSA-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 aestuarii	NPAtlas	23411099

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	2.7	ALOGPS
logP	2.8	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	173.93 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	194.44 m³·mol⁻¹	ChemAxon
Polarizability	78.5 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA027296

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64849002

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683668

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aestuaramide B (NP0011503)

MOL for NP0011503 (Aestuaramide B)

3D MOL for NP0011503 (Aestuaramide B)

3D SDF for NP0011503 (Aestuaramide B)

3D-SDF for NP0011503 (Aestuaramide B)

PDB for NP0011503 (Aestuaramide B)

3D PDB for NP0011503 (Aestuaramide B)

SMILES for NP0011503 (Aestuaramide B)

INCHI for NP0011503 (Aestuaramide B)

Structure for NP0011503 (Aestuaramide B)

3D Structure for NP0011503 (Aestuaramide B)