NP-MRD: Showing NP-Card for 2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}propylidene)amino]benzoic acid (NP0192977)

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Record Information

Version

2.0

Created at

2022-09-04 10:18:02 UTC

Updated at

2022-09-04 10:18:02 UTC

NP-MRD ID

NP0192977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}propylidene)amino]benzoic acid

Description

2,4-Dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]Tridec-2-en-5-yl}propylidene)amino]benzoic acid belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. 2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}propylidene)amino]benzoic acid is found in Streptomyces platensis. Based on a literature review very few articles have been published on 2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]Tridec-2-en-5-yl}propylidene)amino]benzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212182D          

 33 37  0  0  0  0            999 V2000
    0.2850   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -1.6305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838   -2.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -1.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -2.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -3.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709   -3.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -4.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580   -4.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -4.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -3.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -3.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    0.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    2.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    0.5670    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 22 23  1  0  0  0  0
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 23 32  1  0  0  0  0
 28 33  1  0  0  0  0
 23 33  1  0  0  0  0
  2 33  1  0  0  0  0
M  END

     RDKit          3D

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   -2.3601    1.4194   -1.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3096    0.3999    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938    1.0134   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938    2.3767   -0.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541    0.2708   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881   -1.0967   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201   -1.7139   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045   -3.1502   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207   -3.7619    0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631   -3.8747   -0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590   -0.9581    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -1.6047    1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    0.0644   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.0404   -2.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -1.1284   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -1.5898    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -0.8279    0.5405 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2339   -1.2175    1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700   -0.5578    1.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6415   -1.0980    1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    0.9344    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    1.3113    0.2111 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0220    0.7594   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -0.5583   -0.4640 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4502   -1.1572   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -1.3148   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    0.6423    0.5929 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4578    2.3491   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    1.6564   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    3.1196   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    2.5822    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    1.0560    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    3.4213   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    2.9051    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.5394   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    2.9892   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343    0.7802   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9533   -1.6929   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3571   -3.6657   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -1.0984    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.5871   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067   -2.4577    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289   -2.3106    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -0.8271    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -0.3396    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031    1.4627    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    1.1100    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366    2.4041    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -2.0680   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950   -0.4059   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -1.5023   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9434    0.8977    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  6
 30 32  1  0
 32 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 33  1  0
 33  2  1  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
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  5  6  1  0
  5  7  2  0
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 17  8  1  0
 29 30  1  0
 33 23  1  0
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 31 55  1  0
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 31 57  1  0
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 32 59  1  0
 24 49  1  0
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  1 34  1  0
  1 35  1  0
  1 36  1  0
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  3 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 16 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
M  END


  Mrv1652309042212182D          

 33 37  0  0  0  0            999 V2000
    0.2850   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -1.6305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838   -2.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0815   -1.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3836    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    2.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    0.5670    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
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 27 28  1  0  0  0  0
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 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 28 33  1  0  0  0  0
 23 33  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0192977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC34CC1(O)CC(O2)C3C(C)(CCC(O)=NC1=C(O)C=CC(C(O)=O)=C1O)C(=O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO8/c1-21(7-6-16(28)25-17-13(26)4-3-12(18(17)29)20(30)31)15(27)5-8-23-10-22(2)24(32,11-23)9-14(33-22)19(21)23/h3-5,8,14,19,26,29,32H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)

> <INCHI_KEY>
ILKMEZLYLINVRK-UHFFFAOYSA-N

> <FORMULA>
C24H27NO8

> <MOLECULAR_WEIGHT>
457.479

> <EXACT_MASS>
457.173666833

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.275513539596034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl}propylidene)amino]benzoic acid

> <JCHEM_LOGP>
4.109525271666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.193809345446652

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.609964330145327

> <JCHEM_PKA_STRONGEST_BASIC>
-1.24485536777869

> <JCHEM_POLAR_SURFACE_AREA>
156.88

> <JCHEM_REFRACTIVITY>
118.97309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl}propylidene)amino]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.532  -1.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.347   0.182   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.449  -0.893   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.931  -0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.034  -1.551   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.516  -1.134   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       4.654  -3.044   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.756  -4.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.239  -3.702   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.619  -2.209   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.341  -4.777   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.961  -6.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.479  -6.686   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.099  -8.179   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.202  -9.254   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.617  -8.596   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.377  -5.611   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.894  -6.028   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.135   0.709   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.341  -0.248   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.311   2.271   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.026   3.105   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.583   2.717   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.515   4.055   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.032   3.478   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.015   4.663   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.736   1.769   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.146   0.345   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.747   0.578   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.815   2.199   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.306   2.586   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.144   2.682   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.677   1.058   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19   33                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13    8   18                                                  
CONECT   18   17                                                            
CONECT   19    2   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   32   33                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27   30                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   23                                                       
CONECT   33   28   23    2                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Value	Source
2,4-Dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1,.0,]tridec-2-en-5-yl}propylidene)amino]benzoate	Generator

Chemical Formula

C₂₄H₂₇NO₈

Average Mass

457.4790 Da

Monoisotopic Mass

457.17367 Da

IUPAC Name

2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl}propylidene)amino]benzoic acid

Traditional Name

2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl}propylidene)amino]benzoic acid

CAS Registry Number

Not Available

SMILES

CC12CC34CC1(O)CC(O2)C3C(C)(CCC(O)=NC1=C(O)C=CC(C(O)=O)=C1O)C(=O)C=C4

InChI Identifier

InChI=1S/C24H27NO8/c1-21(7-6-16(28)25-17-13(26)4-3-12(18(17)29)20(30)31)15(27)5-8-23-10-22(2)24(32,11-23)9-14(33-22)19(21)23/h3-5,8,14,19,26,29,32H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)

InChI Key

ILKMEZLYLINVRK-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 platensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Dihydroxybenzoic acid
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
Benzoic acid
Anilide
Benzoyl
Resorcinol
N-arylamide
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Oxepane
Phenol
Fatty amide
Oxane
Fatty acyl
Vinylogous acid
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary carboxylic acid amide
Cyclic ketone
Carboxamide group
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Dialkyl ether
Ether
Organic nitrogen compound
Alcohol
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.11	ChemAxon
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.97 m³·mol⁻¹	ChemAxon
Polarizability	46.28 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76145008

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}propylidene)amino]benzoic acid (NP0192977)

MOL for NP0192977 (2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}propylidene)amino]benzoic acid)

3D MOL for NP0192977 (2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}propylidene)amino]benzoic acid)

3D SDF for NP0192977 (2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}propylidene)amino]benzoic acid)

3D-SDF for NP0192977 (2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}propylidene)amino]benzoic acid)

PDB for NP0192977 (2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}propylidene)amino]benzoic acid)

3D PDB for NP0192977 (2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}propylidene)amino]benzoic acid)

SMILES for NP0192977 (2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}propylidene)amino]benzoic acid)

INCHI for NP0192977 (2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}propylidene)amino]benzoic acid)

Structure for NP0192977 (2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}propylidene)amino]benzoic acid)

3D Structure for NP0192977 (2,4-dihydroxy-3-[(1-hydroxy-3-{10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}propylidene)amino]benzoic acid)