NP-MRD: Showing NP-Card for n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]dodec-2-en-5-yl}propanimidic acid (NP0281644)

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Record Information

Version

2.0

Created at

2022-09-09 08:07:08 UTC

Updated at

2022-09-09 08:07:09 UTC

NP-MRD ID

NP0281644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]dodec-2-en-5-yl}propanimidic acid

Description

N-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]Dodec-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-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]dodec-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-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]Dodec-2-en-5-yl}propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092210072D          

 33 36  0  0  0  0            999 V2000
   -1.3148    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428   -0.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949   -2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -2.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -2.2857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -3.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -3.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -3.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -4.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -3.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -4.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -3.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -3.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    1.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  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  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   -4.7374   -0.4040    3.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -0.1878    2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -1.2701    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4689   -1.5359   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -2.1699   -1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -1.8104   -1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -2.7099   -1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -0.3712   -1.2480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8771    0.2928   -2.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -0.0495   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -0.5197   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -0.0796   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694   -0.5692    0.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    0.6973   -1.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    1.0742   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    2.2824    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    3.2047    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    2.6433    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    1.7949    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467    0.5481    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -0.2894    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816    0.1190    1.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252   -1.5207    0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950   -2.4094    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    0.2052   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.9845   -0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    0.3036   -0.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5124    0.8498    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990    1.1497    1.6614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8497    1.6436    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3719    0.4500   -0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7848    0.8704   -1.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8200    0.3816    4.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   -1.9498    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -1.7874    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851   -1.7682   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -2.9501   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -0.4736   -3.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    1.1298   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    0.7147   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.4456    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    1.0607   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -1.6221   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -0.1541   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -1.5914    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    2.9667   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261    3.6147    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.1112    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3494   -1.9889   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487   -3.3384   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933   -2.6992    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -1.7034   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    1.2268   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.7717    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
  2  1  2  3
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  3 36  1  0
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  1 34  1  0
  1 35  1  0
  5 38  1  0
  6 39  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
M  END


  Mrv1652309092210072D          

 33 36  0  0  0  0            999 V2000
   -1.3148    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428   -0.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949   -2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -2.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -2.2857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -3.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -3.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -3.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -4.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -3.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -3.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -4.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -3.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -3.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    1.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(O)C(N=C(O)CCC2(C)C3CC4CC(O)C3(CC4=C)C=CC2=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO7/c1-13-12-25-9-6-18(28)24(2,17(25)10-14(13)11-19(25)29)8-7-20(30)26-21-16(27)5-4-15(22(21)31)23(32)33-3/h4-6,9,14,17,19,27,29,31H,1,7-8,10-12H2,2-3H3,(H,26,30)

> <INCHI_KEY>
FHEDZLXSZGPRCC-UHFFFAOYSA-N

> <FORMULA>
C25H29NO7

> <MOLECULAR_WEIGHT>
455.507

> <EXACT_MASS>
455.194402278

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.43518048221361

> <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-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0^{1,6}]dodec-2-en-5-yl}propanimidic acid

> <JCHEM_LOGP>
5.4933709403333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.603141758985933

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.141236472908953

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5354505748040018

> <JCHEM_POLAR_SURFACE_AREA>
136.65

> <JCHEM_REFRACTIVITY>
123.86319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0^{1,6}]dodec-2-en-5-yl}propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.454   0.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.939   0.045   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.355   0.916   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.160   0.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.571   1.665   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.155   1.582   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.501   0.054   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.987  -0.350   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.427  -1.091   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.714  -1.937   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.814  -2.503   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.284  -2.679   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.671  -4.091   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.587  -5.329   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       0.141  -4.267   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.473  -5.679   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.444  -6.917   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.974  -6.741   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.169  -8.329   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.699  -8.505   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.616  -7.267   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.146  -7.443   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.759  -8.855   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.063  -6.205   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.593  -6.381   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.003  -5.855   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.919  -4.617   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.848  -0.708   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.499  -1.635   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.032  -1.226   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.947   0.022   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.105   1.744   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.547   3.180   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28   32                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   28                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21   16   27                                                  
CONECT   27   26                                                            
CONECT   28    9    4   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29    2   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31    4   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
N-[2,6-Dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0,]dodec-2-en-5-yl}propanimidate	Generator

Chemical Formula

C₂₅H₂₉NO₇

Average Mass

455.5070 Da

Monoisotopic Mass

455.19440 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(O)C(N=C(O)CCC2(C)C3CC4CC(O)C3(CC4=C)C=CC2=O)=C(O)C=C1

InChI Identifier

InChI=1S/C25H29NO7/c1-13-12-25-9-6-18(28)24(2,17(25)10-14(13)11-19(25)29)8-7-20(30)26-21-16(27)5-4-15(22(21)31)23(32)33-3/h4-6,9,14,17,19,27,29,31H,1,7-8,10-12H2,2-3H3,(H,26,30)

InChI Key

FHEDZLXSZGPRCC-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
Phenol
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Vinylogous acid
Cyclic alcohol
Methyl ester
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

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

56677697

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-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]dodec-2-en-5-yl}propanimidic acid (NP0281644)

MOL for NP0281644 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]dodec-2-en-5-yl}propanimidic acid)

3D MOL for NP0281644 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]dodec-2-en-5-yl}propanimidic acid)

3D SDF for NP0281644 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]dodec-2-en-5-yl}propanimidic acid)

3D-SDF for NP0281644 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]dodec-2-en-5-yl}propanimidic acid)

PDB for NP0281644 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]dodec-2-en-5-yl}propanimidic acid)

3D PDB for NP0281644 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]dodec-2-en-5-yl}propanimidic acid)

SMILES for NP0281644 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]dodec-2-en-5-yl}propanimidic acid)

INCHI for NP0281644 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]dodec-2-en-5-yl}propanimidic acid)

Structure for NP0281644 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]dodec-2-en-5-yl}propanimidic acid)

3D Structure for NP0281644 (n-[2,6-dihydroxy-3-(methoxycarbonyl)phenyl]-3-{11-hydroxy-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0¹,⁶]dodec-2-en-5-yl}propanimidic acid)