NP-MRD: Showing NP-Card for JBIR-109 (NP0010598)

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Record Information

Version

2.0

Created at

2021-01-05 20:03:59 UTC

Updated at

2021-07-15 17:06:32 UTC

NP-MRD ID

NP0010598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-109

Provided By

NPAtlas

Description

JBIR-109 is found in Streptomyces. JBIR-109 was first documented in 2012 (PMID: 22276693). Based on a literature review very few articles have been published on JBIR-109.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121123D          

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M  END


  Mrv1652306242121123D          

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   -2.7820   -2.2168   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529    0.4866    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6657   -0.1151   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    0.7713    2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983   -0.8360    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0437    0.4985    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443    1.7763    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7591    0.5363    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4098    3.5633   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -0.0557    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -1.4809    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -2.9100   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -1.6841   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -1.4630   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    2.4498   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    2.7546   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    3.0790    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532    2.2330    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    2.2368   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5897   -1.0824    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8573    0.1539    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115   -0.2533    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -1.2548    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -1.5289    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 22  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  6  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 13 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  1  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C(=O)C1=C([H])C([H])=C(C([H])=C1[H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O6/c1-14(5-11-19(25)23-18(22(29)30)10-12-20(26)27)13-15(2)21(28)16-6-8-17(9-7-16)24(3)4/h5-9,11,13,15,18H,10,12H2,1-4H3,(H,23,25)(H,26,27)(H,29,30)/b11-5+,14-13+/t15-,18+/m1/s1

> <INCHI_KEY>
MROXIWXRMZGHLJ-DFYRDPISSA-N

> <FORMULA>
C22H28N2O6

> <MOLECULAR_WEIGHT>
416.474

> <EXACT_MASS>
416.19473663

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.90437102344656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamido]pentanedioic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.693900082667109

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.308021293831256

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.694926214224497

> <JCHEM_PKA_STRONGEST_BASIC>
3.1308395649592375

> <JCHEM_POLAR_SURFACE_AREA>
124.01

> <JCHEM_REFRACTIVITY>
114.7399

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
   -0.3809   -2.5193   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -1.4337   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -0.9502   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -1.4329   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -0.9771   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2616   -1.5465   -1.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    0.0313   -0.1980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    0.4694   -0.0441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4745    0.2682    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8673    0.6744    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8617   -0.0806    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5310   -1.0157    0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2222    0.2537    1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855    1.8963   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068    2.4588   -0.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3493    2.6130   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.8818   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -1.0910   -0.1020 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3826   -1.8598   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    0.2988   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    1.2671   -0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    0.4278   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    1.6444   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273    1.8002   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    0.7789    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0179    0.9506    0.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6493    2.2197    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8018   -0.1311    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225   -0.4236    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463   -0.5776    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -3.2508   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -3.2036   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.1923   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.1437    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -2.2168   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529    0.4866    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6657   -0.1151   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    0.7713    2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983   -0.8360    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0437    0.4985    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443    1.7763    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7591    0.5363    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4098    3.5633   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -0.0557    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -1.4809    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -2.9100   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -1.6841   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -1.4630   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    2.4498   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    2.7546   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    3.0790    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532    2.2330    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    2.2368   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5897   -1.0824    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8573    0.1539    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115   -0.2533    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -1.2548    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -1.5289    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  2  0
 30 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  1
 19 46  1  0
 19 47  1  0
 19 48  1  0
 23 49  1  0
 24 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.381  -2.519  -1.797  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.589  -1.434  -0.824  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.972  -0.950  -0.628  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.981  -1.433  -1.283  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.383  -0.977  -1.112  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.262  -1.547  -1.827  0.00  0.00           O+0
HETATM    7  N   UNK     0      -4.668   0.031  -0.198  0.00  0.00           N+0
HETATM    8  C   UNK     0      -6.068   0.469  -0.044  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.474   0.268   1.384  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.867   0.674   1.660  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.862  -0.081   0.898  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.531  -1.016   0.148  0.00  0.00           O+0
HETATM   13  O   UNK     0     -10.222   0.254   1.012  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.186   1.896  -0.493  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.107   2.459  -0.882  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.349   2.613  -0.511  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.357  -0.882  -0.145  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.797  -1.091  -0.102  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.383  -1.860  -1.297  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.440   0.299  -0.329  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.722   1.267  -0.666  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.871   0.428  -0.145  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.488   1.644  -0.469  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.827   1.800  -0.275  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.611   0.779   0.241  0.00  0.00           C+0
HETATM   26  N   UNK     0       8.018   0.951   0.441  0.00  0.00           N+0
HETATM   27  C   UNK     0       8.649   2.220   0.102  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.802  -0.131   0.977  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.022  -0.424   0.565  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.646  -0.578   0.364  0.00  0.00           C+0
HETATM   31  H   UNK     0       0.413  -3.251  -1.517  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.307  -3.204  -1.767  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.355  -2.192  -2.844  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.144  -0.144   0.110  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.782  -2.217  -2.026  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.953   0.487   0.376  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.666  -0.115  -0.732  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.779   0.771   2.095  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.398  -0.836   1.572  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.044   0.499   2.771  0.00  0.00           H+0
HETATM   41  H   UNK     0      -8.044   1.776   1.505  0.00  0.00           H+0
HETATM   42  H   UNK     0     -10.759   0.536   0.223  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.410   3.563  -0.184  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.051  -0.056   0.582  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.190  -1.481   0.834  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.568  -2.910  -1.055  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.843  -1.684  -2.225  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.436  -1.463  -1.531  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.891   2.450  -0.872  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.281   2.755  -0.535  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.047   3.079   0.427  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.653   2.233   0.546  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.773   2.237  -1.002  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.590  -1.082   0.446  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.857   0.154   0.968  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.511  -0.253   2.051  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.583  -1.255   0.970  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.220  -1.529   0.644  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   17                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   36                                                  
CONECT    8    7    9   14   37                                             
CONECT    9    8   10   38   39                                             
CONECT   10    9   11   40   41                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   42                                                       
CONECT   14    8   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   43                                                       
CONECT   17    2   18   44                                                  
CONECT   18   17   19   20   45                                             
CONECT   19   18   46   47   48                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24   49                                                  
CONECT   24   23   25   50                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   51   52   53                                             
CONECT   28   26   54   55   56                                             
CONECT   29   25   30   57                                                  
CONECT   30   29   22   58                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   13                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   27                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

RDKit          3D

58 58  0  0  0  0  0  0  0  0999 V2000
   -0.3809   -2.5193   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885   -1.4337   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -0.9502   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -1.4329   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825   -0.9771   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2616   -1.5465   -1.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    0.0313   -0.1980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    0.4694   -0.0441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4745    0.2682    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8673    0.6744    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8617   -0.0806    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5310   -1.0157    0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2222    0.2537    1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855    1.8963   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068    2.4588   -0.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3568   -0.8818   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -1.0910   -0.1020 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3826   -1.8598   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    0.2988   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    1.2671   -0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    0.4278   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    1.6444   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273    1.8002   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    0.7789    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0179    0.9506    0.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6493    2.2197    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8018   -0.1311    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225   -0.4236    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463   -0.5776    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -3.2508   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -3.2036   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -2.1923   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.1437    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -2.2168   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529    0.4866    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6657   -0.1151   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    0.7713    2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983   -0.8360    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0437    0.4985    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0443    1.7763    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7591    0.5363    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4098    3.5633   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -0.0557    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -1.4809    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -2.9100   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -1.6841   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -1.4630   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    2.4498   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813    2.7546   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    3.0790    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532    2.2330    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    2.2368   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5897   -1.0824    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8573    0.1539    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115   -0.2533    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -1.2548    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -1.5289    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  2  0
 30 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  1
 19 46  1  0
 19 47  1  0
 19 48  1  0
 23 49  1  0
 24 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene]amino}pentanedioate	Generator

Chemical Formula

C₂₂H₂₈N₂O₆

Average Mass

416.4740 Da

Monoisotopic Mass

416.19474 Da

IUPAC Name

(2S)-2-[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamido]pentanedioic acid

Traditional Name

(2S)-2-[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

C[C@H](\C=C(/C)\C=C\C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)C1=CC=C(C=C1)N(C)C

InChI Identifier

InChI=1S/C22H28N2O6/c1-14(5-11-19(25)23-18(22(29)30)10-12-20(26)27)13-15(2)21(28)16-6-8-17(9-7-16)24(3)4/h5-9,11,13,15,18H,10,12H2,1-4H3,(H,23,25)(H,26,27)(H,29,30)/b11-5+,14-13+/t15-,18+/m1/s1

InChI Key

MROXIWXRMZGHLJ-DFYRDPISSA-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	22276693

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	2.26	ALOGPS
logP	1.69	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	3.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.01 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	114.74 m³·mol⁻¹	ChemAxon
Polarizability	45.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006688

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28289688

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57331970

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hosoya T, Hirokawa T, Takagi M, Shin-ya K: Trichostatin analogues JBIR-109, JBIR-110, and JBIR-111 from the marine sponge-derived Streptomyces sp. RM72. J Nat Prod. 2012 Feb 24;75(2):285-9. doi: 10.1021/np200843k. Epub 2012 Jan 25. [PubMed:22276693 ]

Showing NP-Card for JBIR-109 (NP0010598)

MOL for NP0010598 (JBIR-109)

3D MOL for NP0010598 (JBIR-109)

3D SDF for NP0010598 (JBIR-109)

3D-SDF for NP0010598 (JBIR-109)

PDB for NP0010598 (JBIR-109)

3D PDB for NP0010598 (JBIR-109)

SMILES for NP0010598 (JBIR-109)

INCHI for NP0010598 (JBIR-109)

Structure for NP0010598 (JBIR-109)

3D Structure for NP0010598 (JBIR-109)