NP-MRD: Showing NP-Card for Platencin (NP0007036)

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Record Information

Version

1.0

Created at

2020-12-09 03:56:26 UTC

Updated at

2021-07-15 16:56:28 UTC

NP-MRD ID

NP0007036

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Platencin

Provided By

NPAtlas

Description

Platencin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Platencin is found in Unknown-fungus sp. It was first documented in 2007 (PMID: 17456595). Based on a literature review a significant number of articles have been published on Platencin (PMID: 21214253) (PMID: 21322068) (PMID: 21915133) (PMID: 22999174).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118373D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118373D          

 58 61  0  0  0  0            999 V2000
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   -3.0925    0.7419    1.6562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1766    1.4115   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    2.6441   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446   -0.9553   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196    0.0063    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -1.3501    2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -3.5140    2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -2.0363    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -1.4181    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -0.2728    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -3.2249   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -2.9078   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -0.8662   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -2.2759   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    0.2343   -2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    3.4346    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    3.6690    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651    2.7384    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1429    1.1837   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674   -1.5094   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -1.5430   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.1355   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    0.6011   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    2.3287   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    1.8788    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    2.8459    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    1.1563    1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    0.6141    2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  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  1  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  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
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29  2  1  0  0  0  0
 27  4  1  0  0  0  0
 31  4  1  0  0  0  0
 25 16  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 15 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  6  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  6  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007036

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C(N([H])C(=O)C([H])([H])C([H])([H])[C@@]2(C(=O)C([H])=C([H])[C@@]34C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])C3([H])[H])C([H])([H])[C@@]24[H])C([H])([H])[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1

> <INCHI_KEY>
DWUHGPPFFABTIY-RLWZQHMASA-N

> <FORMULA>
C24H27NO6

> <MOLECULAR_WEIGHT>
425.4743

> <EXACT_MASS>
425.183837601

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.37300957042984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dihydroxy-3-{3-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0^{1,6}]dodec-2-en-5-yl]propanamido}benzoic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
4.350831281

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.149922459465408

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.956783159992764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.475714437472392

> <JCHEM_POLAR_SURFACE_AREA>
123.93

> <JCHEM_REFRACTIVITY>
116.82349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-3-{3-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0^{1,6}]dodec-2-en-5-yl]propanamido}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
   -5.1674    1.7546   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    1.0964   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -0.1496    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -0.4820    0.8624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7701   -1.5480    1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566   -2.7286    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -3.0259    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -4.1777    0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -1.7967    0.3742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5987   -1.3044    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -2.3349   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.5217   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.8479   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -0.9644    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    0.0852   -1.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.7878   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    2.0076   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    2.5523   -0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    2.7056    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    2.1809   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    0.9299   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    0.4320   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5211   -0.6472   -1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305    1.1937   -0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    0.2592   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -0.9551   -1.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -0.8876   -0.1502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9036    0.2899   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    1.4799   -0.6276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5124    1.8660    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    0.7419    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766    1.4115   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    2.6441   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446   -0.9553   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196    0.0063    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -1.3501    2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -3.5140    2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -2.0363    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -1.4181    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -0.2728    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -3.2249   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -2.9078   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -0.8662   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -2.2759   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    0.2343   -2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    3.4346    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    3.6690    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651    2.7384    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1429    1.1837   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674   -1.5094   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -1.5430   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.1355   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    0.6011   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    2.3287   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    1.8788    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    2.8459    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    1.1563    1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    0.6141    2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29  2  1  0
 27  4  1  0
 31  4  1  0
 25 16  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 15 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  6
 28 52  1  0
 28 53  1  0
 29 54  1  6
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.167   1.755  -1.405  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.261   1.096  -0.723  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.649  -0.150   0.039  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.390  -0.482   0.862  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.770  -1.548   1.801  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.157  -2.729   1.796  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.087  -3.026   0.871  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.811  -4.178   0.488  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.289  -1.797   0.374  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.599  -1.304   1.597  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.438  -2.335  -0.716  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.488  -1.522  -1.487  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.611  -0.848  -0.830  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.009  -0.964   0.336  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.371   0.085  -1.636  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.473   0.788  -1.097  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.305   2.008  -0.497  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.017   2.552  -0.425  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.374   2.706   0.034  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.632   2.181  -0.032  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.862   0.930  -0.638  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.225   0.432  -0.674  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.521  -0.647  -1.181  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.230   1.194  -0.120  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.778   0.259  -1.158  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.896  -0.955  -1.763  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.349  -0.888  -0.150  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.904   0.290  -0.938  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.837   1.480  -0.628  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.512   1.866   0.800  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.092   0.742   1.656  0.00  0.00           C+0
HETATM   32  H   UNK     0      -6.177   1.412  -1.423  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.903   2.644  -1.952  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.745  -0.955  -0.704  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.520   0.006   0.674  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.558  -1.350   2.494  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.455  -3.514   2.506  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.181  -2.036   1.889  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.335  -1.418   2.476  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.242  -0.273   1.554  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.186  -3.225  -0.312  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.094  -2.908  -1.476  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.033  -0.866  -2.296  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.045  -2.276  -2.199  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.095   0.234  -2.623  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.894   3.435   0.009  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.194   3.669   0.500  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.465   2.738   0.389  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.143   1.184  -0.526  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.667  -1.509  -1.923  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.925  -1.543  -0.883  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.007   0.136  -2.046  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.888   0.601  -0.724  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.599   2.329  -1.302  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.410   1.879   0.962  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.890   2.846   1.087  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.096   1.156   1.987  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.541   0.614   2.583  0.00  0.00           H+0
CONECT    1    2   32   33                                                  
CONECT    2    1    3   29                                                  
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   27   31                                             
CONECT    5    4    6   36                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   27                                             
CONECT   10    9   38   39   40                                             
CONECT   11    9   12   41   42                                             
CONECT   12   11   13   43   44                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   45                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   46                                                       
CONECT   19   17   20   47                                                  
CONECT   20   19   21   48                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   49                                                       
CONECT   25   21   26   16                                                  
CONECT   26   25   50                                                       
CONECT   27    9   28    4   51                                             
CONECT   28   27   29   52   53                                             
CONECT   29   28   30    2   54                                             
CONECT   30   29   31   55   56                                             
CONECT   31   30    4   57   58                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   15                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   24                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   31                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

RDKit          3D

58 61  0  0  0  0  0  0  0  0999 V2000
   -5.1674    1.7546   -1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    1.0964   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -0.1496    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -0.4820    0.8624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7701   -1.5480    1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566   -2.7286    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -3.0259    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -4.1777    0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -1.7967    0.3742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5987   -1.3044    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -2.3349   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.5217   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.8479   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -0.9644    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    0.0852   -1.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    0.7878   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    2.0076   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    2.5523   -0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    2.7056    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    2.1809   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    0.9299   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    0.4320   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5211   -0.6472   -1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305    1.1937   -0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    0.2592   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -0.9551   -1.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -0.8876   -0.1502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9036    0.2899   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    1.4799   -0.6276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5124    1.8660    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    0.7419    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766    1.4115   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    2.6441   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446   -0.9553   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196    0.0063    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -1.3501    2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -3.5140    2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -2.0363    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -1.4181    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -0.2728    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -3.2249   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -2.9078   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329   -0.8662   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -2.2759   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    0.2343   -2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    3.4346    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    3.6690    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651    2.7384    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1429    1.1837   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674   -1.5094   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -1.5430   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.1355   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    0.6011   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    2.3287   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    1.8788    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    2.8459    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    1.1563    1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    0.6141    2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29  2  1  0
 27  4  1  0
 31  4  1  0
 25 16  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 15 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  6
 28 52  1  0
 28 53  1  0
 29 54  1  6
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(-)-Platencin	ChEBI

Chemical Formula

C₂₄H₂₇NO₆

Average Mass

425.4743 Da

Monoisotopic Mass

425.18384 Da

IUPAC Name

2,4-dihydroxy-3-{3-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0^{1,6}]dodec-2-en-5-yl]propanamido}benzoic acid

Traditional Name

2,4-dihydroxy-3-{3-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxotricyclo[6.2.2.0^{1,6}]dodec-2-en-5-yl]propanamido}benzoic acid

CAS Registry Number

Not Available

SMILES

C[C@]1(CCC(=O)NC2=C(O)C=CC(C(O)=O)=C2O)[C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O

InChI Identifier

InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1

InChI Key

DWUHGPPFFABTIY-RLWZQHMASA-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
Unknown-fungus sp.	NPAtlas	17456595

Species Where Detected

Species Name	Source	Reference
Streptomyces platensis	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound 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
Anilide
Benzoic acid
Resorcinol
Benzoyl
N-arylamide
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Fatty amide
Fatty acyl
Vinylogous acid
Secondary carboxylic acid amide
Cyclic ketone
Carboxamide group
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

cyclic ketone (CHEBI:68241 )
monocarboxylic acid amide (CHEBI:68241 )
aromatic amide (CHEBI:68241 )
dihydroxybenzoic acid (CHEBI:68241 )
polycyclic cage (CHEBI:68241 )

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	3.37	ALOGPS
logP	4.35	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.82 m³·mol⁻¹	ChemAxon
Polarizability	44.37 Å³	ChemAxon
Number of Rings	4	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

NPA012954

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056080

Chemspider ID

20576369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16745128

PDB ID

Not Available

ChEBI ID

68241

Good Scents ID

Not Available

References

General References

Wang J, Kodali S, Lee SH, Galgoci A, Painter R, Dorso K, Racine F, Motyl M, Hernandez L, Tinney E, Colletti SL, Herath K, Cummings R, Salazar O, Gonzalez I, Basilio A, Vicente F, Genilloud O, Pelaez F, Jayasuriya H, Young K, Cully DF, Singh SB: Discovery of platencin, a dual FabF and FabH inhibitor with in vivo antibiotic properties. Proc Natl Acad Sci U S A. 2007 May 1;104(18):7612-6. doi: 10.1073/pnas.0700746104. Epub 2007 Apr 24. [PubMed:17456595 ]
Zhang C, Ondeyka J, Herath K, Jayasuriya H, Guan Z, Zink DL, Dietrich L, Burgess B, Ha SN, Wang J, Singh SB: Platensimycin and platencin congeners from Streptomyces platensis. J Nat Prod. 2011 Mar 25;74(3):329-40. doi: 10.1021/np100635f. Epub 2011 Jan 7. [PubMed:21214253 ]
Wang J, Sintim HO: Dialkylamino-2,4-dihydroxybenzoic acids as easily synthesized analogues of platensimycin and platencin with comparable antibacterial properties. Chemistry. 2011 Mar 14;17(12):3352-7. doi: 10.1002/chem.201002410. Epub 2011 Feb 14. [PubMed:21322068 ]
Martens E, Demain AL: Platensimycin and platencin: promising antibiotics for future application in human medicine. J Antibiot (Tokyo). 2011 Nov;64(11):705-10. doi: 10.1038/ja.2011.80. Epub 2011 Sep 14. [PubMed:21915133 ]
Smanski MJ, Peterson RM, Shen B: Platensimycin and platencin biosynthesis in Streptomyces platensis, showcasing discovery and characterization of novel bacterial diterpene synthases. Methods Enzymol. 2012;515:163-86. doi: 10.1016/B978-0-12-394290-6.00008-2. [PubMed:22999174 ]

Showing NP-Card for Platencin (NP0007036)

MOL for NP0007036 (Platencin)

3D MOL for NP0007036 (Platencin)

3D SDF for NP0007036 (Platencin)

3D-SDF for NP0007036 (Platencin)

PDB for NP0007036 (Platencin)

3D PDB for NP0007036 (Platencin)

SMILES for NP0007036 (Platencin)

INCHI for NP0007036 (Platencin)

Structure for NP0007036 (Platencin)

3D Structure for NP0007036 (Platencin)