NP-MRD: Showing NP-Card for FR-900525 (NP0012716)

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Record Information

Version

2.0

Created at

2021-01-05 22:01:30 UTC

Updated at

2021-07-15 17:12:31 UTC

NP-MRD ID

NP0012716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FR-900525

Provided By

NPAtlas

Description

FR-900525 is found in Streptomyces and Streptomyces tsukubaensis No.9993 (FERM BP-927). Based on a literature review very few articles have been published on FR-900525.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

123126  0  0  0  0            999 V2000
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M  END

     RDKit          3D

123126  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012122003D          

123126  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0012716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(C(\[H])=C(/C([H])([H])[H])[C@@]2([H])OC(=O)[C@]3([H])N(C(=O)C(=O)[C@@]4(O[H])O[C@]([H])([C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]4([H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C(=O)C([H])([H])[C@@]([H])(O[H])[C@]2([H])C([H])([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H67NO12/c1-10-12-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h10,18,20,25,27-33,35-39,45-46,51H,1,11-17,19,21-23H2,2-9H3/b24-18-,26-20+/t25-,27-,28+,29-,30-,31-,32-,33-,35-,36-,37+,38-,39+,43+/m1/s1

> <INCHI_KEY>
AOPMJTXVTVQAGD-KNLBXDFQSA-N

> <FORMULA>
C43H67NO12

> <MOLECULAR_WEIGHT>
790.004

> <EXACT_MASS>
789.466326601

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.65036955342352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,8R,11S,12S,13R,16R,17Z,20R,22R,23S,24S,26R)-1,13-dihydroxy-11-[(1E)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-16-(prop-2-en-1-yl)-10,27-dioxa-4-azatricyclo[21.3.1.0^{4,8}]heptacos-17-ene-2,3,9,15-tetrone

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
5.149551528333333

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.071408376187346

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955600295087502

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9370957073998003

> <JCHEM_POLAR_SURFACE_AREA>
178.35999999999996

> <JCHEM_REFRACTIVITY>
211.01929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,8R,11S,12S,13R,16R,17Z,20R,22R,23S,24S,26R)-1,13-dihydroxy-11-[(1E)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-16-(prop-2-en-1-yl)-10,27-dioxa-4-azatricyclo[21.3.1.0^{4,8}]heptacos-17-ene-2,3,9,15-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

123126  0  0  0  0  0  0  0  0999 V2000
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   -0.8436    5.6597   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    4.3276   -1.1301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9584    4.6344   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    3.7516   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919    4.1738   -1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    2.3318   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    1.5992   -0.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3061    2.5091    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877    0.4801   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -0.3973    0.9677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1044   -0.4857    1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144   -0.0050    2.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -1.7237    0.7318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1739   -1.4912   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4774   -3.3122   -2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -3.0791   -0.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -4.2575    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -4.0821    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -2.5862    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727   -2.0072    0.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7987   -0.7320    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.4314    1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2847    0.7600   -1.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5118   -0.0581   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -1.1962   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7220   -0.7916   -0.0977 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8740    0.2145   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1320   -0.6055   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512   -1.1978    1.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5519   -0.1196    1.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
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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      -1.637   7.841  -0.656  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.024   6.680  -0.435  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.844   5.660  -1.483  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.528   4.328  -1.130  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.958   4.634  -0.979  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.874   3.752  -1.316  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.292   4.174  -1.640  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.521   2.332  -1.382  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.780   1.599  -0.064  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.306   2.509   0.997  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.788   0.480  -0.279  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.804  -0.397   0.968  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.104  -0.486   1.411  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.314  -0.005   2.676  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.130  -1.724   0.732  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.174  -1.491  -0.265  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.377  -2.595  -0.486  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.013  -3.116   0.754  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.243  -2.233  -1.337  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.400  -1.244  -2.138  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.062  -2.873  -1.384  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.477  -3.312  -2.526  0.00  0.00           O+0
HETATM   23  N   UNK     0       0.953  -3.079  -0.313  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.600  -4.258   0.236  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.225  -4.082   1.713  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.162  -2.586   1.925  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.473  -2.007   0.560  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.799  -0.732   0.291  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.114  -0.431   1.140  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.125   0.042  -0.764  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.285   0.760  -1.067  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.512  -0.058  -0.998  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.681  -1.196  -1.982  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.488   0.079  -0.112  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.722  -0.792  -0.098  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.874   0.215  -0.270  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.132  -0.606  -0.325  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.351  -1.198   1.033  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.552  -0.120   1.928  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.215  -1.994   1.553  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.372  -3.306   1.080  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.541  -4.191   2.151  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.855  -1.552   1.180  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.421   2.007  -0.225  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.670   2.746  -0.741  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.288   2.979  -0.474  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.700   4.204   0.076  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.012   2.607   0.133  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.937   3.773   0.121  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.241   4.318   1.167  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.290  -3.655  -1.102  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.821  -3.122  -2.390  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.324  -4.022  -0.099  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.097  -2.780   0.395  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.104  -2.479  -0.490  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.336  -2.856  -0.023  0.00  0.00           C+0
HETATM   57  H   UNK     0      -2.024   8.055  -1.645  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.764   8.578   0.109  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.637   6.482   0.573  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.198   5.516  -1.813  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.378   6.043  -2.403  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.271   3.661  -1.966  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.272   5.609  -0.580  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.989   3.347  -1.478  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.287   4.410  -2.727  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.566   5.107  -1.125  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.508   2.095  -1.691  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.190   1.868  -2.172  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.827   1.163   0.320  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.863   3.526   1.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.415   2.541   0.985  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.030   2.094   2.011  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.776   0.948  -0.478  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.503  -0.102  -1.163  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.227   0.088   1.795  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.405  -0.146   2.895  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.062   1.068   2.762  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.673  -0.544   3.425  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.531  -2.042   1.624  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.830  -4.090   0.676  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.295  -5.208  -0.177  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.719  -4.185   0.123  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.229  -4.559   1.831  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.001  -4.560   2.351  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.911  -2.242   2.670  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.137  -2.281   2.195  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.577  -1.977   0.503  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.169   1.119  -2.131  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.568  -0.945  -2.635  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.754  -1.357  -2.569  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.921  -2.147  -1.467  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.384   0.852   0.643  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.765  -1.450  -0.982  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.644   0.778  -1.180  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.853   0.841   0.655  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.971   0.108  -0.575  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.022  -1.376  -1.109  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.316  -1.741   1.012  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.496  -0.438   2.866  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.266  -2.038   2.680  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.704  -4.195   2.846  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.670  -5.231   1.777  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.496  -3.854   2.642  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.110  -2.403   1.142  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.448  -0.902   2.000  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.560   1.802   0.830  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.292   3.140   0.060  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.368   3.606  -1.417  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.290   2.105  -1.395  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.150   3.124  -1.566  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.053   4.117   0.980  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.158   2.295   1.170  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.509   1.757  -0.427  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.659  -4.582  -1.258  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.329  -3.920  -2.977  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.985  -2.681  -2.971  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.505  -2.284  -2.152  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.835  -4.457   0.780  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.081  -4.696  -0.521  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.592  -3.159   1.342  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.148  -2.582  -0.743  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.591  -2.606   1.010  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.378  -3.999  -0.039  0.00  0.00           H+0
CONECT    1    2   57   58                                                  
CONECT    2    1    3   59                                                  
CONECT    3    2    4   60   61                                             
CONECT    4    3    5   49   62                                             
CONECT    5    4    6   63                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   64   65   66                                             
CONECT    8    6    9   67   68                                             
CONECT    9    8   10   11   69                                             
CONECT   10    9   70   71   72                                             
CONECT   11    9   12   73   74                                             
CONECT   12   11   13   15   75                                             
CONECT   13   12   14                                                       
CONECT   14   13   76   77   78                                             
CONECT   15   12   16   54   79                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19   51                                             
CONECT   18   17   80                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   81   82                                             
CONECT   25   24   26   83   84                                             
CONECT   26   25   27   85   86                                             
CONECT   27   26   28   23   87                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   44   88                                             
CONECT   32   31   33   34                                                  
CONECT   33   32   89   90   91                                             
CONECT   34   32   35   92                                                  
CONECT   35   34   36   43   93                                             
CONECT   36   35   37   94   95                                             
CONECT   37   36   38   96   97                                             
CONECT   38   37   39   40   98                                             
CONECT   39   38   99                                                       
CONECT   40   38   41   43  100                                             
CONECT   41   40   42                                                       
CONECT   42   41  101  102  103                                             
CONECT   43   40   35  104  105                                             
CONECT   44   31   45   46  106                                             
CONECT   45   44  107  108  109                                             
CONECT   46   44   47   48  110                                             
CONECT   47   46  111                                                       
CONECT   48   46   49  112  113                                             
CONECT   49   48   50    4                                                  
CONECT   50   49                                                            
CONECT   51   17   52   53  114                                             
CONECT   52   51  115  116  117                                             
CONECT   53   51   54  118  119                                             
CONECT   54   53   55   15  120                                             
CONECT   55   54   56                                                       
CONECT   56   55  121  122  123                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   18                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   31                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   56                                                            
CONECT  122   56                                                            
CONECT  123   56                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  252    0
END

RDKit          3D

123126  0  0  0  0  0  0  0  0999 V2000
   -1.6369    7.8410   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    6.6800   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    5.6597   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    4.3276   -1.1301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9584    4.6344   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    3.7516   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919    4.1738   -1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    2.3318   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    1.5992   -0.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3061    2.5091    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877    0.4801   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -0.3973    0.9677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1044   -0.4857    1.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144   -0.0050    2.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -1.7237    0.7318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1739   -1.4912   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -2.5953   -0.4856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0127   -3.1157    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -2.2333   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -1.2443   -2.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -2.8728   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -3.3122   -2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -3.0791   -0.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -4.2575    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -4.0821    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -2.5862    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727   -2.0072    0.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7987   -0.7320    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.4314    1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    0.0421   -0.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    0.7600   -1.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5118   -0.0581   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -1.1962   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883    0.0786   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220   -0.7916   -0.0977 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8740    0.2145   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1320   -0.6055   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512   -1.1978    1.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5519   -0.1196    1.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2146   -1.9937    1.5531 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3715   -3.3057    1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -4.1910    2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551   -1.5516    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    2.0075   -0.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6698    2.7461   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    2.9795   -0.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6995    4.2039    0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    2.6065    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    3.7725    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    4.3176    1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -3.6550   -1.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8209   -3.1221   -2.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235   -4.0221   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969   -2.7803    0.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1043   -2.4794   -0.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3361   -2.8558   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    8.0545   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    8.5778    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    6.4818    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    5.5156   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    6.0425   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2870    4.4102   -2.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5081    2.0946   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8629    3.5262    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147    2.5407    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2285   -4.5586    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -4.5602    2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -2.2424    2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -2.2814    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -1.9771    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    1.1191   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -0.9447   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -1.3575   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206   -2.1465   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    0.8523    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648   -1.4505   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436    0.7780   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.8411    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9706    0.1075   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -1.3763   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3164   -1.7414    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961   -0.4382    2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655   -2.0384    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2900    2.1047   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    3.1242   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    4.1166    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    2.2950    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.7568   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -4.5815   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -3.9200   -2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -2.6807   -2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -2.2843   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -4.4574    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811   -4.6959   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917   -3.1588    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1482   -2.5815   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5906   -2.6055    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3782   -3.9990   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₃H₆₇NO₁₂

Average Mass

790.0040 Da

Monoisotopic Mass

789.46633 Da

IUPAC Name

(1S,8R,11S,12S,13R,16R,17Z,20R,22R,23S,24S,26R)-1,13-dihydroxy-11-[(1E)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-16-(prop-2-en-1-yl)-10,27-dioxa-4-azatricyclo[21.3.1.0^{4,8}]heptacos-17-ene-2,3,9,15-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(CCC1O)\C=C(/C)C1OC(=O)C2CCCN2C(=O)C(=O)C2(O)OC(C(CC2C)OC)C(CC(C)C\C(C)=C/C(CC=C)C(=O)CC(O)C1C)OC

InChI Identifier

InChI=1S/C43H67NO12/c1-10-12-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h10,18,20,25,27-33,35-39,45-46,51H,1,11-17,19,21-23H2,2-9H3/b24-18-,26-20+

InChI Key

AOPMJTXVTVQAGD-KNLBXDFQSA-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
Streptomyces	NPAtlas	2470720
Streptomyces tsukubaensis No.9993 (FERM BP-927)	Bacteria	KNApSAcK

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	2.87	ALOGPS
logP	5.15	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	178.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	211.02 m³·mol⁻¹	ChemAxon
Polarizability	86.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA020737

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4945375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6441170

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for FR-900525 (NP0012716)

MOL for NP0012716 (FR-900525)

3D MOL for NP0012716 (FR-900525)

3D SDF for NP0012716 (FR-900525)

3D-SDF for NP0012716 (FR-900525)

PDB for NP0012716 (FR-900525)

3D PDB for NP0012716 (FR-900525)

SMILES for NP0012716 (FR-900525)

INCHI for NP0012716 (FR-900525)

Structure for NP0012716 (FR-900525)

3D Structure for NP0012716 (FR-900525)