NP-MRD: Showing NP-Card for JBIR-116 (NP0009766)

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Record Information

Version

2.0

Created at

2021-01-05 19:20:04 UTC

Updated at

2021-07-15 17:04:11 UTC

NP-MRD ID

NP0009766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-116

Provided By

NPAtlas

Description

JBIR-116 is found in Streptomyces. Based on a literature review very few articles have been published on JBIR-116.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120343D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012120343D          

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  1 55  1  0  0  0  0
  2 56  1  1  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  7 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  0  0  0  0
 14 62  1  1  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 16 65  1  1  0  0  0
 17 66  1  0  0  0  0
 18 67  1  6  0  0  0
 20 68  1  6  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 71  1  6  0  0  0
 23 72  1  0  0  0  0
 24 73  1  6  0  0  0
 25 74  1  0  0  0  0
 26 75  1  6  0  0  0
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 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 29 79  1  6  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 86  1  0  0  0  0
 40 87  1  1  0  0  0
 41 88  1  0  0  0  0
 41 89  1  0  0  0  0
 42 90  1  1  0  0  0
 43 91  1  0  0  0  0
 44 92  1  6  0  0  0
 45 93  1  0  0  0  0
 46 94  1  1  0  0  0
 47 95  1  0  0  0  0
 47 96  1  0  0  0  0
 47 97  1  0  0  0  0
 50 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C([H])C2=C1C(=O)C1=C(C2=O)[C@]2(O[H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])[C@]([H])(O[H])C2([H])[H])C([H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O15/c1-14-9-25(41)37(47)29-20(33(45)28-19(34(29)46)6-5-18(32(28)44)24-10-21(38)30(42)15(2)48-24)7-8-36(37,13-14)52-27-12-23(40)35(17(4)50-27)51-26-11-22(39)31(43)16(3)49-26/h5-8,14-17,21-24,26-27,30-31,35,38-40,42-44,47H,9-13H2,1-4H3/t14-,15+,16+,17+,21+,22+,23+,24+,26+,27+,30+,31-,35-,36+,37+/m0/s1

> <INCHI_KEY>
XMOSLHKCOPTYEM-XJXTYVPESA-N

> <FORMULA>
C37H46O15

> <MOLECULAR_WEIGHT>
730.76

> <EXACT_MASS>
730.283670781

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
76.6022551579259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aS,12bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-4a-{[(2R,4R,5R,6R)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-8,12b-dihydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.7969600939999976

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.147364712527102

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.789796482225043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.222662566267359

> <JCHEM_POLAR_SURFACE_AREA>
238.96999999999997

> <JCHEM_REFRACTIVITY>
178.923

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aS,12bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-4a-{[(2R,4R,5R,6R)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-8,12b-dihydroxy-3-methyl-3,4-dihydro-2H-tetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   -0.2086   -4.0111    1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -4.1181    0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0353   -4.1279   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -3.1475   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -3.4474   -2.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1262   -0.9791   -2.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.2141   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -0.7661    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3593   -1.2316    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6783   -0.8959   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9767    0.6432    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    0.7444    0.9688 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9040   -0.4640    1.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5231    0.6570   -0.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.7451   -0.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2624    1.5194   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1948    2.7365   -1.7972 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4429    3.9164   -1.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753    2.6179   -0.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4963    3.8375   -0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9851    2.1971    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0186    2.0845    0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -0.0107   -1.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5161   -0.5722   -2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2395    1.4535   -0.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -11.5635    1.7351    1.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8261    0.4256    3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4059    0.1206    1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8206    0.7416    1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -1.1792   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.6000   -2.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3531    0.8164    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    1.5972    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6769    2.6108   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9641    2.0276   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5210    4.4658   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0120    2.6024    1.7195 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  2  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 18 29  1  0
 29 30  1  0
 29 31  1  0
 12 32  1  0
  9 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
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 37 38  2  0
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 39 40  1  0
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 44 45  1  0
 44 46  1  0
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 46 48  1  0
 39 49  2  0
 49 50  1  0
 36 51  1  0
 51 52  2  0
 32  2  1  0
 49 35  1  0
 12  6  1  0
 31 14  1  0
 48 40  1  0
 51  8  1  0
 28 20  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  1
  3 57  1  0
  3 58  1  0
  7 59  1  0
 10 60  1  0
 11 61  1  0
 14 62  1  1
 15 63  1  0
 15 64  1  0
 16 65  1  1
 17 66  1  0
 18 67  1  6
 20 68  1  6
 21 69  1  0
 21 70  1  0
 22 71  1  6
 23 72  1  0
 24 73  1  6
 25 74  1  0
 26 75  1  6
 27 76  1  0
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 27 78  1  0
 29 79  1  6
 30 80  1  0
 30 81  1  0
 30 82  1  0
 32 83  1  0
 32 84  1  0
 37 85  1  0
 38 86  1  0
 40 87  1  1
 41 88  1  0
 41 89  1  0
 42 90  1  1
 43 91  1  0
 44 92  1  6
 45 93  1  0
 46 94  1  1
 47 95  1  0
 47 96  1  0
 47 97  1  0
 50 98  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      -0.209  -4.011   1.863  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.181  -4.118   0.423  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.035  -4.128  -0.496  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.737  -3.147  -1.578  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.732  -3.447  -2.749  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.438  -1.742  -1.098  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.126  -0.979  -2.251  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.702  -1.214  -0.586  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.919  -0.766   0.629  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.814  -0.779   1.572  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.359  -1.232   1.192  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.707  -1.752  -0.144  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.678  -0.896  -0.663  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.828  -0.792   0.065  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.977   0.643   0.606  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.465   0.744   0.969  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.904  -0.464   1.516  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.181   0.919  -0.361  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.523   0.657  -0.275  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.333   1.745  -0.584  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.262   1.519  -1.728  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.195   2.736  -1.797  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.443   3.916  -1.629  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.075   2.618  -0.555  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.496   3.837  -0.082  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.366   1.815   0.519  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.985   2.197   1.845  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.019   2.084   0.572  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.511  -0.011  -1.340  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.516  -0.572  -2.340  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.922  -1.117  -0.731  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.231  -3.156  -0.022  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.247  -0.246   1.062  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.318   0.153   2.256  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.369  -0.205   0.172  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.144  -0.681  -1.123  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.195  -0.657  -2.008  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.435  -0.177  -1.631  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.645   0.285  -0.365  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.949   0.807   0.090  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.006   0.732  -0.969  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.239   1.454  -0.482  0.00  0.00           C+0
HETATM   43  O   UNK     0     -11.346   1.179  -1.290  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.576   0.957   0.894  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.563   1.735   1.512  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.370   0.950   1.817  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.826   0.426   3.155  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.406   0.121   1.217  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.592   0.276   0.569  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.821   0.742   1.830  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.831  -1.179  -1.500  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.692  -1.600  -2.700  0.00  0.00           O+0
HETATM   53  H   UNK     0      -1.250  -3.612   1.977  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.523  -3.467   2.466  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.274  -5.038   2.330  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.635  -5.147   0.290  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.274  -5.127  -0.888  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.902  -3.695   0.085  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.460  -1.509  -2.858  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.963  -0.414   2.591  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.135  -1.214   1.944  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.884  -1.416   0.980  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.757   1.386  -0.158  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.353   0.816   1.482  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.567   1.597   1.637  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.042  -0.379   2.483  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.965   1.976  -0.682  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.677   2.611  -0.841  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.904   0.626  -1.610  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.760   1.451  -2.694  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.766   2.777  -2.724  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.358   4.162  -0.671  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.964   2.028  -0.854  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.521   4.466  -0.861  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.544   0.723   0.397  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.954   1.343   2.572  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.012   2.602   1.720  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.357   2.997   2.288  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.726   0.498  -1.950  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.456  -0.746  -1.782  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.142  -1.515  -2.789  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.699   0.212  -3.080  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.094  -3.264   0.659  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.573  -3.498  -1.041  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.007  -1.031  -3.016  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.223  -0.182  -2.368  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.882   1.883   0.420  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.327  -0.334  -1.152  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.673   1.170  -1.937  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.057   2.564  -0.458  0.00  0.00           H+0
HETATM   91  H   UNK     0     -11.695   1.996  -1.724  0.00  0.00           H+0
HETATM   92  H   UNK     0     -10.915  -0.111   0.805  0.00  0.00           H+0
HETATM   93  H   UNK     0     -12.215   2.047   0.842  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.926   1.965   1.895  0.00  0.00           H+0
HETATM   95  H   UNK     0     -10.762  -0.174   3.092  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.070  -0.242   3.627  0.00  0.00           H+0
HETATM   97  H   UNK     0     -10.019   1.232   3.891  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.270   0.812   2.611  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   32   56                                             
CONECT    3    2    4   57   58                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   12                                             
CONECT    7    6   59                                                       
CONECT    8    6    9   51                                                  
CONECT    9    8   10   33                                                  
CONECT   10    9   11   60                                                  
CONECT   11   10   12   61                                                  
CONECT   12   11   13   32    6                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   31   62                                             
CONECT   15   14   16   63   64                                             
CONECT   16   15   17   18   65                                             
CONECT   17   16   66                                                       
CONECT   18   16   19   29   67                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   28   68                                             
CONECT   21   20   22   69   70                                             
CONECT   22   21   23   24   71                                             
CONECT   23   22   72                                                       
CONECT   24   22   25   26   73                                             
CONECT   25   24   74                                                       
CONECT   26   24   27   28   75                                             
CONECT   27   26   76   77   78                                             
CONECT   28   26   20                                                       
CONECT   29   18   30   31   79                                             
CONECT   30   29   80   81   82                                             
CONECT   31   29   14                                                       
CONECT   32   12    2   83   84                                             
CONECT   33    9   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   49                                                  
CONECT   36   35   37   51                                                  
CONECT   37   36   38   85                                                  
CONECT   38   37   39   86                                                  
CONECT   39   38   40   49                                                  
CONECT   40   39   41   48   87                                             
CONECT   41   40   42   88   89                                             
CONECT   42   41   43   44   90                                             
CONECT   43   42   91                                                       
CONECT   44   42   45   46   92                                             
CONECT   45   44   93                                                       
CONECT   46   44   47   48   94                                             
CONECT   47   46   95   96   97                                             
CONECT   48   46   40                                                       
CONECT   49   39   50   35                                                  
CONECT   50   49   98                                                       
CONECT   51   36   52    8                                                  
CONECT   52   51                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    7                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   47                                                            
CONECT   97   47                                                            
CONECT   98   50                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  208    0
END

RDKit          3D

98104  0  0  0  0  0  0  0  0999 V2000
   -0.2086   -4.0111    1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -4.1181    0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0353   -4.1279   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -3.1475   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -3.4474   -2.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -1.7424   -1.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1262   -0.9791   -2.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.2141   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -0.7661    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -0.7794    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -1.2316    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.7523   -0.1438 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6783   -0.8959   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -0.7921    0.0653 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9767    0.6432    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    0.7444    0.9688 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9040   -0.4640    1.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    0.9189   -0.3607 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5231    0.6570   -0.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.7451   -0.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2624    1.5194   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1948    2.7365   -1.7972 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4429    3.9164   -1.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753    2.6179   -0.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4963    3.8375   -0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3658    1.8145    0.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9851    2.1971    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0186    2.0845    0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -0.0107   -1.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5161   -0.5722   -2.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -1.1168   -0.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -3.1560   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -0.2464    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    0.1532    2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686   -0.2054    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -0.6812   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -0.6568   -2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4352   -0.1773   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6451    0.2852   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9493    0.8065    0.0899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0056    0.7315   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2395    1.4535   -0.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3460    1.1793   -1.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5758    0.9566    0.8938 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5635    1.7351    1.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3704    0.9503    1.8165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8261    0.4256    3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4059    0.1206    1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924    0.2757    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206    0.7416    1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -1.1792   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.6000   -2.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -3.6121    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -3.4672    2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -5.0377    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -5.1473    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -5.1270   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -3.6954    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604   -1.5088   -2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.4139    2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -1.2136    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -1.4158    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    1.3862   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    0.8164    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    1.5972    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -0.3789    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    1.9757   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769    2.6108   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9037    0.6258   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7602    1.4514   -2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7657    2.7767   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3585    4.1616   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641    2.0276   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5210    4.4658   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5440    0.7234    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540    1.3433    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0120    2.6024    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3568    2.9965    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    0.4978   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557   -0.7461   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -1.5151   -2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994    0.2118   -3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -3.2641    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726   -3.4983   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0069   -1.0310   -3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2230   -0.1823   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8822    1.8830    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3273   -0.3335   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6726    1.1704   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0574    2.5639   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6948    1.9956   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9152   -0.1112    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2153    2.0473    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9262    1.9651    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7621   -0.1744    3.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0697   -0.2423    3.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0192    1.2322    3.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700    0.8123    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  0
  9 10  1  0
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 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 18 29  1  0
 29 30  1  0
 29 31  1  0
 12 32  1  0
  9 33  1  0
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 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
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 36 51  1  0
 51 52  2  0
 32  2  1  0
 49 35  1  0
 12  6  1  0
 31 14  1  0
 48 40  1  0
 51  8  1  0
 28 20  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  1
  3 57  1  0
  3 58  1  0
  7 59  1  0
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 47 96  1  0
 47 97  1  0
 50 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₄₆O₁₅

Average Mass

730.7600 Da

Monoisotopic Mass

730.28367 Da

IUPAC Name

(3R,4aS,12bR)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-4a-{[(2R,4R,5R,6R)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-8,12b-dihydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC(=O)C2(O)C3=C(C=CC2(C1)O[C@@H]1C[C@@H](O)[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1)C(=O)C1=C(C=CC([C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)=C1O)C3=O

InChI Identifier

InChI=1S/C37H46O15/c1-14-9-25(41)37(47)29-20(33(45)28-19(34(29)46)6-5-18(32(28)44)24-10-21(38)30(42)15(2)48-24)7-8-36(37,13-14)52-27-12-23(40)35(17(4)50-27)51-26-11-22(39)31(43)16(3)49-26/h5-8,14-17,21-24,26-27,30-31,35,38-40,42-44,47H,9-13H2,1-4H3/t14?,15-,16-,17-,21-,22-,23-,24-,26-,27-,30-,31+,35+,36?,37?/m1/s1

InChI Key

XMOSLHKCOPTYEM-XJXTYVPESA-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	21326253

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	0.73	ALOGPS
logP	0.8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	178.92 m³·mol⁻¹	ChemAxon
Polarizability	76.6 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017245

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587891

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for JBIR-116 (NP0009766)

MOL for NP0009766 (JBIR-116)

3D MOL for NP0009766 (JBIR-116)

3D SDF for NP0009766 (JBIR-116)

3D-SDF for NP0009766 (JBIR-116)

PDB for NP0009766 (JBIR-116)

3D PDB for NP0009766 (JBIR-116)

SMILES for NP0009766 (JBIR-116)

INCHI for NP0009766 (JBIR-116)

Structure for NP0009766 (JBIR-116)

3D Structure for NP0009766 (JBIR-116)