NP-MRD: Showing NP-Card for n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanimidic acid (NP0255332)

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Record Information

Version

2.0

Created at

2022-09-07 19:47:33 UTC

Updated at

2022-09-07 19:47:34 UTC

NP-MRD ID

NP0255332

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanimidic acid

Description

N-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]Tridec-2-en-5-yl]propanimidic acid belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanimidic acid is found in Streptomyces platensis. Based on a literature review very few articles have been published on N-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]Tridec-2-en-5-yl]propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221472D          

 34 38  0  0  0  0            999 V2000
   -1.9450   -5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -4.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -4.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -4.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -3.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -2.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -1.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495   -1.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -1.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -2.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -0.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -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
    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
    4.1338    2.1803    0.0000 O   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
   -1.8486   -2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -2.7030    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 22 31  1  0  0  0  0
 26 32  1  0  0  0  0
 22 32  1  0  0  0  0
 16 32  1  0  0  0  0
 10 33  2  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
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    1.2868   -0.5804   -3.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -1.0335   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797   -2.2884   -1.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.5752   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -3.8805   -0.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -1.5970    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -1.4466    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -0.5187    1.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3327   -1.0651    2.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    0.8599    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    1.2029    0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    1.8628    2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    1.8552    2.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    0.8459    1.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3626    0.6993    1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221   -0.0368    0.4430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3673   -1.4944    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -1.3055    0.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0619   -0.6303   -0.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    0.4195   -0.6701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6635    0.9414   -1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889    1.9781   -1.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    1.4745   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -0.5018    1.3187 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1113   -0.6001   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5521    0.2125    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732    2.4451   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    1.7092   -3.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963    0.0481   -4.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -4.2130    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -0.6759    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -2.0301    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -2.4719    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -1.1679   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -0.6839    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -0.6114    3.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -2.1494    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915    2.5942    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    2.5807    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    0.1142    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8827    0.0551    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9033   -2.1100   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072221472D          

 34 38  0  0  0  0            999 V2000
   -1.9450   -5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -4.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -4.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -4.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -3.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -2.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -1.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495   -1.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -1.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5395   -0.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   -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
    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
    4.1338    2.1803    0.0000 O   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
   -1.8486   -2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -2.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 22 31  1  0  0  0  0
 26 32  1  0  0  0  0
 22 32  1  0  0  0  0
 16 32  1  0  0  0  0
 10 33  2  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255332

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC=C(O)C(N=C(O)CCC2(C)C3C4CC5CC3(CC5(CO)O4)C=CC2=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO8/c1-23(7-6-18(30)26-19-15(28)4-3-14(20(19)31)22(32)33-2)17(29)5-8-24-10-13-9-16(21(23)24)34-25(13,11-24)12-27/h3-5,8,13,16,21,27-28,31H,6-7,9-12H2,1-2H3,(H,26,30)

> <INCHI_KEY>
QDHJODLKDXVQTN-UHFFFAOYSA-N

> <FORMULA>
C25H29NO8

> <MOLECULAR_WEIGHT>
471.506

> <EXACT_MASS>
471.189316898

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.691402547786346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanimidic acid

> <JCHEM_LOGP>
4.562649402

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.602764302869012

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.039037759867564

> <JCHEM_PKA_STRONGEST_BASIC>
-1.245836468031841

> <JCHEM_POLAR_SURFACE_AREA>
145.88

> <JCHEM_REFRACTIVITY>
123.87839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.631 -10.325   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.355  -8.967   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.541  -7.660   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.002  -7.712   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.265  -6.301   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.804  -6.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.529  -4.890   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.714  -3.583   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.439  -2.224   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.175  -3.635   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -3.361  -2.328   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.822  -2.380   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.097  -3.739   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.007  -1.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.532  -1.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.347   0.182   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.449  -0.893   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.135   0.709   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.341  -0.248   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.311   2.271   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.026   3.105   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.583   2.717   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.515   4.055   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.032   3.478   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.736   1.769   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.146   0.345   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.747   0.578   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.815   2.199   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.306   2.586   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.717   4.070   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.144   2.682   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.677   1.058   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.451  -4.994   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.912  -5.046   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   32                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31   32                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   24   29   31                                             
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   22                                                       
CONECT   32   26   22   16                                                  
CONECT   33   10    5   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
N-[2,6-Dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1,.0,]tridec-2-en-5-yl]propanimidate	Generator

Chemical Formula

C₂₅H₂₉NO₈

Average Mass

471.5060 Da

Monoisotopic Mass

471.18932 Da

IUPAC Name

N-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanimidic acid

Traditional Name

N-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanimidic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=C(O)C(N=C(O)CCC2(C)C3C4CC5CC3(CC5(CO)O4)C=CC2=O)=C1O

InChI Identifier

InChI=1S/C25H29NO8/c1-23(7-6-18(30)26-19-15(28)4-3-14(20(19)31)22(32)33-2)17(29)5-8-24-10-13-9-16(21(23)24)34-25(13,11-24)12-27/h3-5,8,13,16,21,27-28,31H,6-7,9-12H2,1-2H3,(H,26,30)

InChI Key

QDHJODLKDXVQTN-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 p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Salicylic acid or derivatives
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxepane
Cyclohexenone
Oxane
Vinylogous acid
Oxolane
Methyl ester
Cyclic ketone
Ketone
Carboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Primary alcohol
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	4.56	ChemAxon
pKa (Strongest Acidic)	5.04	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.88 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.88 m³·mol⁻¹	ChemAxon
Polarizability	47.69 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	Yes	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

75966464

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanimidic acid (NP0255332)

MOL for NP0255332 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanimidic acid)

3D MOL for NP0255332 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanimidic acid)

3D SDF for NP0255332 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanimidic acid)

3D-SDF for NP0255332 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanimidic acid)

PDB for NP0255332 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanimidic acid)

3D PDB for NP0255332 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanimidic acid)

SMILES for NP0255332 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanimidic acid)

INCHI for NP0255332 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanimidic acid)

Structure for NP0255332 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanimidic acid)

3D Structure for NP0255332 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-[9-(hydroxymethyl)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl]propanimidic acid)