NP-MRD: Showing NP-Card for JBIR-11 (NP0037908)

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Record Information

Version

2.0

Created at

2021-06-20 20:43:32 UTC

Updated at

2021-06-30 00:10:24 UTC

NP-MRD ID

NP0037908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-11

Provided By

JEOL Database JEOL Logo

Description

JBIR-11 is found in Streptomyces viridochromogenes subsp. sulfomycini NBRC 13830. JBIR-11 was first documented in 2008 (Izumikawa, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122433D          

 98102  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122433D          

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 36 89  1  0  0  0  0
 35 88  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 30 84  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 28 81  1  0  0  0  0
 27 80  1  0  0  0  0
 31 85  1  0  0  0  0
 26 79  1  0  0  0  0
 22 74  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 25 78  1  0  0  0  0
 23 75  1  0  0  0  0
  2 53  1  0  0  0  0
  2 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
  7 58  1  0  0  0  0
 14 69  1  0  0  0  0
 13 68  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  0  0  0  0
 11 64  1  0  0  0  0
 11 65  1  0  0  0  0
 12 66  1  0  0  0  0
 12 67  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 10 63  1  0  0  0  0
 21 73  1  0  0  0  0
 20 72  1  0  0  0  0
 19 71  1  0  0  0  0
 18 70  1  0  0  0  0
 49 98  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])/C(/[H])=C(\C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@]1([H])C([H])=C([H])[C@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@]1([H])C(=O)C1=C([H])C([H])=C([H])N1[H])\C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C40H49N3O6/c1-4-26(20-27-16-18-30-24(2)15-17-32(30)37(27)39(47)34-14-9-19-41-34)38(46)25(3)10-5-6-11-29(44)22-36(45)43-35(40(48)49)21-28-23-42-33-13-8-7-12-31(28)33/h5-10,12-14,16,18-20,23-24,27,29-30,32,35,37-38,41-42,44,46H,4,11,15,17,21-22H2,1-3H3,(H,43,45)(H,48,49)/b6-5-,25-10+,26-20+/t24-,27-,29-,30+,32-,35+,37-,38+/m0/s1

> <INCHI_KEY>
SXROOCSLGHPGOI-DHVFHAGUSA-N

> <FORMULA>
C40H49N3O6

> <MOLECULAR_WEIGHT>
667.847

> <EXACT_MASS>
667.36213631

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.5038500005805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(3S,5Z,7E,9R,10E)-10-{[(1S,3aS,4R,5S,7aS)-1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}-3,9-dihydroxy-8-methyldodeca-5,7-dienamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
5.295104092333336

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.686462325356711

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.066828475289594

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2035228945687475

> <JCHEM_POLAR_SURFACE_AREA>
155.51

> <JCHEM_REFRACTIVITY>
194.47920000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(3S,5Z,7E,9R,10E)-10-{[(1S,3aS,4R,5S,7aS)-1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}-3,9-dihydroxy-8-methyldodeca-5,7-dienamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
    0.8596    6.8256   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    5.6794   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    4.5657   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    3.4448   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    3.0738    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    1.9153   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    0.8804    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    0.7818    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -0.3680    2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -1.7506    1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -0.0244    3.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    1.4958    3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    2.0279    2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    2.7395    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    4.0488    2.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    4.8289    2.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    4.3800    3.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    3.6689    2.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    4.5006    3.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    5.6973    3.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    5.6093    3.5624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009    4.7854   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    4.1441   -0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    4.2824   -2.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616    4.7976   -3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    3.4539   -3.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    2.8911   -4.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    1.8437   -5.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    1.0206   -4.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -0.0622   -3.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.5612   -2.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -1.1239   -3.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -2.2932   -2.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -3.4239   -3.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078   -1.9588   -1.5205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -2.8507   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -2.1221    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -0.8654   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    0.4117    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    1.3016   -0.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546    0.6249   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    1.1186   -2.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345    0.1935   -3.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003   -1.1715   -3.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339   -1.6488   -2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922   -0.7367   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -3.9706   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -3.8892    0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -5.1377   -0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    7.6163   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    6.4914    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    7.2645   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    6.0619   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    5.3047   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    2.6742   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    3.9092    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.9326   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.0791   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    0.6378    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516   -0.3340    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -1.9770    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -2.5189    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -1.8298    2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.3228    4.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.5252    4.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    1.9074    4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    1.7696    4.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    2.7309    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    2.0642    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    2.6549    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    4.2487    3.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    6.5971    4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    6.3316    3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    5.8580   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    4.5392    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    5.8830   -3.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    4.5805   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    4.3597   -4.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    3.1292   -3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    3.3360   -5.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    1.5181   -6.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    0.5540   -5.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.6761   -4.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -0.5420   -4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    0.9745   -2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.5020   -4.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -0.7269   -2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -0.9669   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677   -3.3042   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -2.8006    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -1.8668    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    0.7641    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    2.3148   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006    2.1821   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    0.5456   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934   -1.8763   -3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -2.7168   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -5.7612    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 39 38  2  0
 22  3  1  0
 36 35  1  0
 22 23  1  0
 46 45  2  0
  3  2  1  0
 35 33  1  0
  3  4  2  0
 38 46  1  0
  4  5  1  0
  5  6  1  0
 33 32  1  0
 45 44  1  0
 32 30  1  0
  5 14  1  0
  6  7  2  0
  7  8  1  0
 13 14  1  0
 13  8  1  0
 41 40  1  0
 30 29  1  0
 44 43  2  0
 29 28  1  0
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  9 11  1  0
 11 12  1  0
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 28 27  2  0
 14 15  1  0
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 15 17  1  0
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 15 16  2  0
 42 41  2  0
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 17 21  1  0
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 26 24  2  0
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 41 46  1  0
 47 48  2  0
 24 22  1  0
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  2  1  1  0
 40 93  1  0
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 37 90  1  0
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 36 89  1  0
 35 88  1  0
 32 86  1  0
 32 87  1  0
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 27 80  1  0
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 25 77  1  0
 25 78  1  0
 23 75  1  0
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  2 54  1  0
  4 55  1  0
  5 56  1  0
  6 57  1  0
  7 58  1  0
 14 69  1  0
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  8 59  1  0
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 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 21 73  1  0
 20 72  1  0
 19 71  1  0
 18 70  1  0
 49 98  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.860   6.826  -0.254  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.895   5.679  -1.254  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.066   4.566  -0.892  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.300   3.445  -0.230  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.653   3.074   0.343  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.217   1.915  -0.440  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.859   0.880   0.119  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.154   0.782   1.585  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.428  -0.368   2.296  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.955  -1.751   1.939  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.655  -0.024   3.767  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.527   1.496   3.838  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.762   2.028   2.408  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.507   2.740   1.849  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.264   4.049   2.604  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.191   4.829   2.831  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.093   4.380   3.012  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.281   3.669   2.971  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.311   4.501   3.475  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.732   5.697   3.826  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.392   5.609   3.562  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.501   4.785  -1.365  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.406   4.144  -0.456  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.832   4.282  -2.766  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.162   4.798  -3.265  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.028   3.454  -3.468  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.268   2.891  -4.779  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.612   1.844  -5.308  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.501   1.021  -4.698  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.027  -0.062  -3.744  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.384   0.561  -2.502  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.029  -1.124  -3.426  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.369  -2.293  -2.721  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.338  -3.424  -3.195  0.00  0.00           O+0
HETATM   35  N   UNK     0      -0.208  -1.959  -1.521  0.00  0.00           N+0
HETATM   36  C   UNK     0      -1.133  -2.851  -0.829  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.990  -2.122   0.221  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.645  -0.865  -0.284  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.405   0.412   0.188  0.00  0.00           C+0
HETATM   40  N   UNK     0      -3.120   1.302  -0.569  0.00  0.00           N+0
HETATM   41  C   UNK     0      -3.855   0.625  -1.515  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.716   1.119  -2.501  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335   0.194  -3.345  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.100  -1.172  -3.204  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.234  -1.649  -2.214  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.592  -0.737  -1.350  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.371  -3.971  -0.127  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.705  -3.889   0.446  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.052  -5.138  -0.115  0.00  0.00           O+0
HETATM   50  H   UNK     0       1.550   7.616  -0.565  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.162   6.491   0.743  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.140   7.264  -0.177  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.649   6.062  -2.252  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.920   5.305  -1.339  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.458   2.674  -0.089  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.353   3.909   0.231  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.093   1.933  -1.521  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.227   0.079  -0.518  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.239   0.638   1.692  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.352  -0.334   2.076  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.778  -1.977   0.883  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.453  -2.519   2.536  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.031  -1.830   2.124  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.661  -0.323   4.087  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.937  -0.525   4.423  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.264   1.907   4.536  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.537   1.770   4.221  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.606   2.731   2.416  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.655   2.064   1.995  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.412   2.655   2.617  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.359   4.249   3.580  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.154   6.597   4.254  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.299   6.332   3.729  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.725   5.858  -1.315  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.206   4.539   0.414  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.112   5.883  -3.402  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.954   4.580  -2.541  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.479   4.360  -4.213  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.097   3.129  -3.008  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.055   3.336  -5.382  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.920   1.518  -6.302  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.050   0.554  -5.525  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.213   1.676  -4.182  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.925  -0.542  -4.154  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.259   0.975  -2.647  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.493  -1.502  -4.343  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.815  -0.727  -2.774  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.209  -0.967  -1.279  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.768  -3.304  -1.599  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.765  -2.801   0.599  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.364  -1.867   1.088  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.755   0.764   0.977  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.080   2.315  -0.486  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.901   2.182  -2.609  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.011   0.546  -4.120  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.593  -1.876  -3.869  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.063  -2.717  -2.120  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.430  -5.761   0.315  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    1   53   54                                             
CONECT    3   22    2    4                                                  
CONECT    4    3    5   55                                                  
CONECT    5    4    6   14   56                                             
CONECT    6    5    7   57                                                  
CONECT    7    6    8   58                                                  
CONECT    8    7   13    9   59                                             
CONECT    9    8   11   10   60                                             
CONECT   10    9   61   62   63                                             
CONECT   11    9   12   64   65                                             
CONECT   12   11   13   66   67                                             
CONECT   13   14    8   12   68                                             
CONECT   14    5   13   15   69                                             
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   21   18                                                  
CONECT   18   19   17   70                                                  
CONECT   19   20   18   71                                                  
CONECT   20   21   19   72                                                  
CONECT   21   17   20   73                                                  
CONECT   22    3   23   24   74                                             
CONECT   23   22   75                                                       
CONECT   24   25   26   22                                                  
CONECT   25   24   76   77   78                                             
CONECT   26   27   24   79                                                  
CONECT   27   28   26   80                                                  
CONECT   28   29   27   81                                                  
CONECT   29   30   28   82   83                                             
CONECT   30   32   29   31   84                                             
CONECT   31   30   85                                                       
CONECT   32   33   30   86   87                                             
CONECT   33   35   32   34                                                  
CONECT   34   33                                                            
CONECT   35   36   33   88                                                  
CONECT   36   35   47   37   89                                             
CONECT   37   38   36   90   91                                             
CONECT   38   39   46   37                                                  
CONECT   39   38   40   92                                                  
CONECT   40   41   39   93                                                  
CONECT   41   40   42   46                                                  
CONECT   42   43   41   94                                                  
CONECT   43   44   42   95                                                  
CONECT   44   45   43   96                                                  
CONECT   45   46   44   97                                                  
CONECT   46   45   38   41                                                  
CONECT   47   36   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   98                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   49                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  204    0
END

RDKit          3D

98102  0  0  0  0  0  0  0  0999 V2000
    0.8596    6.8256   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    5.6794   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    4.5657   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    3.4448   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    3.0738    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    1.9153   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    0.8804    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    0.7818    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -0.3680    2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -1.7506    1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -0.0244    3.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    1.4958    3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    2.0279    2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    2.7395    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    4.0488    2.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    4.8289    2.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    4.3800    3.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    3.6689    2.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    4.5006    3.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    5.6973    3.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    5.6093    3.5624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009    4.7854   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    4.1441   -0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    4.2824   -2.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616    4.7976   -3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    3.4539   -3.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    2.8911   -4.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    1.8437   -5.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    1.0206   -4.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -0.0622   -3.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.5612   -2.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -1.1239   -3.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -2.2932   -2.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -3.4239   -3.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078   -1.9588   -1.5205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -2.8507   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -2.1221    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -0.8654   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    0.4117    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    1.3016   -0.5686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546    0.6249   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    1.1186   -2.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345    0.1935   -3.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003   -1.1715   -3.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339   -1.6488   -2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922   -0.7367   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -3.9706   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -3.8892    0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -5.1377   -0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    7.6163   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    6.4914    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    7.2645   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    6.0619   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    5.3047   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    2.6742   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    3.9092    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.9326   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.0791   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    0.6378    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516   -0.3340    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -1.9770    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -2.5189    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -1.8298    2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.3228    4.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.5252    4.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    1.9074    4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    1.7696    4.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    2.7309    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    2.0642    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    2.6549    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    4.2487    3.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    6.5971    4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    6.3316    3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    5.8580   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    4.5392    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    5.8830   -3.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    4.5805   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    4.3597   -4.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    3.1292   -3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    3.3360   -5.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    1.5181   -6.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    0.5540   -5.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.6761   -4.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -0.5420   -4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    0.9745   -2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5934   -1.8763   -3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₉N₃O₆

Average Mass

667.8470 Da

Monoisotopic Mass

667.36214 Da

IUPAC Name

(2R)-2-[(3S,5Z,7E,9R,10E)-10-{[(1S,3aS,4R,5S,7aS)-1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}-3,9-dihydroxy-8-methyldodeca-5,7-dienamido]-3-(1H-indol-3-yl)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])/C(/[H])=C(\C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@]1([H])C([H])=C([H])[C@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@]1([H])C(=O)C1=C([H])C([H])=C([H])N1[H])\C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

InChI Identifier

InChI=1S/C40H49N3O6/c1-4-26(20-27-16-18-30-24(2)15-17-32(30)37(27)39(47)34-14-9-19-41-34)38(46)25(3)10-5-6-11-29(44)22-36(45)43-35(40(48)49)21-28-23-42-33-13-8-7-12-31(28)33/h5-10,12-14,16,18-20,23-24,27,29-30,32,35,37-38,41-42,44,46H,4,11,15,17,21-22H2,1-3H3,(H,43,45)(H,48,49)/b6-5-,25-10+,26-20+/t24-,27-,29-,30+,32-,35+,37-,38+/m0/s1

InChI Key

SXROOCSLGHPGOI-DHVFHAGUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces viridochromogenes subsp. sulfomycini NBRC 13830	JEOL database	Izumikawa, M., et al, J. Antibiotics, 61, 326 (2008)

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	5.14	ALOGPS
logP	5.3	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	155.51 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	194.48 m³·mol⁻¹	ChemAxon
Polarizability	72.5 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Izumikawa, M., et al. (2008). Izumikawa, M., et al, J. Antibiotics, 61, 326 (2008). J. Antibiotics.

Showing NP-Card for JBIR-11 (NP0037908)

MOL for NP0037908 (JBIR-11)

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3D PDB for NP0037908 (JBIR-11)

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Structure for NP0037908 (JBIR-11)

3D Structure for NP0037908 (JBIR-11)