NP-MRD: Showing NP-Card for JBIR-110 (NP0010599)

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Record Information

Version

2.0

Created at

2021-01-05 20:04:01 UTC

Updated at

2021-07-15 17:06:33 UTC

NP-MRD ID

NP0010599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-110

Provided By

NPAtlas

Description

(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-(2-sulfoethyl)hepta-2,4-dienimidic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. JBIR-110 is found in Streptomyces. JBIR-110 was first documented in 2012 (PMID: 22276693). Based on a literature review very few articles have been published on (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-(2-sulfoethyl)hepta-2,4-dienimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121123D          

 53 53  0  0  0  0            999 V2000
    0.9933    1.3155   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -0.0320   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -0.6116   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -0.0285   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597   -0.7118   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777   -1.8558   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -0.0789   -0.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4374   -0.7211   -0.8006 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6201    0.1174   -0.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6167    0.5140    1.3357 S   0  0  2  0  0  6  0  0  0  0  0  0
    8.7152   -0.7270    2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    1.3257    1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9872    1.4444    1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -0.7824   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -0.2896   -0.9622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8788   -0.3287   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -1.1447   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -2.1897    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -0.7870    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -1.5934    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098   -1.2672    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0959   -0.1111    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451    0.2131    1.1218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7069    1.0099    2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5341   -0.2389    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058    0.6887    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    0.3594   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    1.6230    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    2.0825   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    1.2971    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.6032   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    0.9401   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    0.8728   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5672   -0.4530   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150    1.0334   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2406    1.2877    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -1.7614   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    0.7610   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7463   -2.4963    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342   -1.9040    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8100    1.6427    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7249    1.5947   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    1.0118   -0.9157 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  2  0  0  0  0
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 10 13  1  6  0  0  0
  2 14  2  0  0  0  0
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  1 28  1  0  0  0  0
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  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 13 38  1  0  0  0  0
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 16 41  1  0  0  0  0
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 20 44  1  0  0  0  0
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 25 50  1  0  0  0  0
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 27 53  1  0  0  0  0
M  END

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
    0.9933    1.3155   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -0.0320   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4374   -0.7211   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    0.1174   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    0.5140    1.3357 S   0  0  2  0  0  6  0  0  0  0  0  0
    8.7152   -0.7270    2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    1.3257    1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9872    1.4444    1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -0.7824   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4060   -0.7870    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -1.5934    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0959   -0.1111    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451    0.2131    1.1218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7069    1.0099    2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1342   -1.9040    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242121123D          

 53 53  0  0  0  0            999 V2000
    0.9933    1.3155   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -0.0320   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4374   -0.7211   -0.8006 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3226   -1.7614   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2250   -0.9252   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.6849   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -2.4963    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342   -1.9040    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9077    0.3026    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5711    1.6980    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8100    1.6427    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4988   -0.2479    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2851   -1.2947   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6106    0.3234   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249    1.5947   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    1.0118   -0.9157 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  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  6  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 19  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  1  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[S](=O)(=O)C([H])([H])C([H])([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]

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2O5S/c1-14(5-10-18(22)20-11-12-27(24,25)26)13-15(2)19(23)16-6-8-17(9-7-16)21(3)4/h5-10,13,15H,11-12H2,1-4H3,(H,20,22)(H,24,25,26)/b10-5+,14-13+/t15-/m1/s1

> <INCHI_KEY>
PFWJROBANCEKNL-VVSSWBOGSA-N

> <FORMULA>
C19H26N2O5S

> <MOLECULAR_WEIGHT>
394.49

> <EXACT_MASS>
394.156243119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.10568823809457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.5919110183274959

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.24664313831947

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9908033543830355

> <JCHEM_PKA_STRONGEST_BASIC>
3.3605162128250705

> <JCHEM_POLAR_SURFACE_AREA>
103.77999999999999

> <JCHEM_REFRACTIVITY>
108.0573

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
    0.9933    1.3155   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -0.0320   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -0.6116   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -0.0285   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597   -0.7118   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777   -1.8558   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -0.0789   -0.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4374   -0.7211   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    0.1174   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    0.5140    1.3357 S   0  0  2  0  0  6  0  0  0  0  0  0
    8.7152   -0.7270    2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    1.3257    1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9872    1.4444    1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -0.7824   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -0.2896   -0.9622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8788   -0.3287   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -1.1447   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -2.1897    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -0.7870    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -1.5934    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098   -1.2672    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0959   -0.1111    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451    0.2131    1.1218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7069    1.0099    2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5341   -0.2389    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058    0.6887    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    0.3594   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    1.6230    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    2.0825   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    1.2971    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.6032   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    0.9401   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    0.8728   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739   -1.6879   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976   -0.9853   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672   -0.4530   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150    1.0334   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2406    1.2877    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -1.7614   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    0.7610   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -0.8499   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -0.9252   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.6849   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -2.4963    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342   -1.9040    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9077    0.3026    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5711    1.6980    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8100    1.6427    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4988   -0.2479    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2851   -1.2947   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6106    0.3234   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249    1.5947   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    1.0118   -0.9157 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  2  0
 10 12  2  0
 10 13  1  6
  2 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  1
 16 41  1  0
 16 42  1  0
 16 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  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       0.993   1.315  -0.159  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.218  -0.032  -0.746  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.536  -0.612  -0.950  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.676  -0.029  -0.646  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.960  -0.712  -0.896  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.978  -1.856  -1.401  0.00  0.00           O+0
HETATM    7  N   UNK     0       6.184  -0.079  -0.567  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.437  -0.721  -0.801  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.620   0.117  -0.379  0.00  0.00           C+0
HETATM   10  S   UNK     0       8.617   0.514   1.336  0.00  0.00           S+0
HETATM   11  O   UNK     0       8.715  -0.727   2.169  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.427   1.326   1.743  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.987   1.444   1.658  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.170  -0.782  -1.122  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.196  -0.290  -0.962  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.879  -0.329  -2.338  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.025  -1.145  -0.083  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.561  -2.190   0.423  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.406  -0.787   0.211  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.205  -1.593   1.018  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.510  -1.267   1.310  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.096  -0.111   0.812  0.00  0.00           C+0
HETATM   23  N   UNK     0      -7.445   0.213   1.122  0.00  0.00           N+0
HETATM   24  C   UNK     0      -7.707   1.010   2.298  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.534  -0.239   0.287  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.306   0.689   0.013  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.997   0.359  -0.279  0.00  0.00           C+0
HETATM   28  H   UNK     0       1.914   1.623   0.373  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.785   2.083  -0.921  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.205   1.297   0.625  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.628  -1.603  -1.384  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.680   0.940  -0.220  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.163   0.873  -0.150  0.00  0.00           H+0
HETATM   34  H   UNK     0       7.474  -1.688  -0.255  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.598  -0.985  -1.875  0.00  0.00           H+0
HETATM   36  H   UNK     0       9.567  -0.453  -0.578  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.715   1.033  -1.008  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.241   1.288   2.596  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.323  -1.761  -1.549  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.277   0.761  -0.629  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.846  -0.850  -2.304  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.225  -0.925  -3.005  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.927   0.685  -2.790  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.746  -2.496   1.407  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.134  -1.904   1.944  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.908   0.303   3.133  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.571   1.698   2.157  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.810   1.643   2.523  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.499  -0.248   0.812  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.285  -1.295  -0.002  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.611   0.323  -0.661  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.725   1.595  -0.393  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.380   1.012  -0.916  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3   14                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   33                                                  
CONECT    8    7    9   34   35                                             
CONECT    9    8   10   36   37                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   38                                                       
CONECT   14    2   15   39                                                  
CONECT   15   14   16   17   40                                             
CONECT   16   15   41   42   43                                             
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   45                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   46   47   48                                             
CONECT   25   23   49   50   51                                             
CONECT   26   22   27   52                                                  
CONECT   27   26   19   53                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   25                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

RDKit          3D

53 53  0  0  0  0  0  0  0  0999 V2000
    0.9933    1.3155   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -0.0320   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -0.6116   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -0.0285   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597   -0.7118   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777   -1.8558   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -0.0789   -0.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4374   -0.7211   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    0.1174   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    0.5140    1.3357 S   0  0  2  0  0  6  0  0  0  0  0  0
    8.7152   -0.7270    2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    1.3257    1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9872    1.4444    1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -0.7824   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -0.2896   -0.9622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8788   -0.3287   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -1.1447   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -2.1897    0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -0.7870    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -1.5934    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098   -1.2672    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0959   -0.1111    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451    0.2131    1.1218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7069    1.0099    2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5341   -0.2389    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058    0.6887    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    0.3594   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    1.6230    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    2.0825   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    1.2971    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.6032   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    0.9401   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    0.8728   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739   -1.6879   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976   -0.9853   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672   -0.4530   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7150    1.0334   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2406    1.2877    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -1.7614   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    0.7610   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -0.8499   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -0.9252   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.6849   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -2.4963    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1342   -1.9040    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9077    0.3026    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5711    1.6980    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8100    1.6427    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4988   -0.2479    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2851   -1.2947   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6106    0.3234   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249    1.5947   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    1.0118   -0.9157 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  2  0
 10 12  2  0
 10 13  1  6
  2 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 13 38  1  0
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 15 40  1  1
 16 41  1  0
 16 42  1  0
 16 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6R)-7-[4-(Dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-(2-sulfoethyl)hepta-2,4-dienimidate	Generator
(2E,4E,6R)-7-[4-(Dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-(2-sulphoethyl)hepta-2,4-dienimidate	Generator
(2E,4E,6R)-7-[4-(Dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-(2-sulphoethyl)hepta-2,4-dienimidic acid	Generator

Chemical Formula

C₁₉H₂₆N₂O₅S

Average Mass

394.4900 Da

Monoisotopic Mass

394.15624 Da

IUPAC Name

2-[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienamido]ethane-1-sulfonic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H26N2O5S/c1-14(5-10-18(22)20-11-12-27(24,25)26)13-15(2)19(23)16-6-8-17(9-7-16)21(3)4/h5-10,13,15H,11-12H2,1-4H3,(H,20,22)(H,24,25,26)/b10-5+,14-13+/t15-/m1/s1

InChI Key

PFWJROBANCEKNL-VVSSWBOGSA-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

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenylpropane
Benzoyl
Aniline or substituted anilines
Dialkylarylamine
Aryl alkyl ketone
Tertiary aliphatic/aromatic amine
Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Alkanesulfonic acid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Tertiary amine
Carboxylic acid derivative
Amine
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	1.46	ALOGPS
logP	0.59	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-0.99	ChemAxon
pKa (Strongest Basic)	3.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.78 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	108.06 m³·mol⁻¹	ChemAxon
Polarizability	43.11 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

NPA015364

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28503694

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57332105

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-110 (NP0010599)

MOL for NP0010599 (JBIR-110)

3D MOL for NP0010599 (JBIR-110)

3D SDF for NP0010599 (JBIR-110)

3D-SDF for NP0010599 (JBIR-110)

PDB for NP0010599 (JBIR-110)

3D PDB for NP0010599 (JBIR-110)

SMILES for NP0010599 (JBIR-110)

INCHI for NP0010599 (JBIR-110)

Structure for NP0010599 (JBIR-110)

3D Structure for NP0010599 (JBIR-110)