NP-MRD: Showing NP-Card for platensimycin A1 (NP0038579)

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Record Information

Version

2.0

Created at

2021-06-20 21:13:57 UTC

Updated at

2021-06-30 00:11:26 UTC

NP-MRD ID

NP0038579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

platensimycin A1

Provided By

JEOL Database JEOL Logo

Description

platensimycin A1 is found in Streptomyces platensis. platensimycin A1 was first documented in 2009 (Singh, S. B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123133D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202123133D          

 60 64  0  0  0  0            999 V2000
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    1.8361    1.3078    3.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    2.0039    3.1714 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6944    2.6687    4.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    0.9332    2.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9674   -0.2766    3.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    0.2797    1.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3385    1.5760   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    1.4795   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    0.4897   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -2.0559    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -0.6479    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -1.6510   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -2.3574    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -1.4347   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905    1.4866    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097    2.8429   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7902    1.8529   -3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5392   -0.2966   -5.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -1.8942   -4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658   -1.5275   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110    0.0725    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    2.6575    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    2.5624   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    3.9934    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    3.3752    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    3.0025    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    0.9865    2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    3.1982    4.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.9317    5.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    3.3858    4.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.2839    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.2833    3.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -0.6384    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0  0  0  0
 31 23  1  0  0  0  0
  2  1  1  6  0  0  0
 23 33  1  0  0  0  0
  2  3  1  0  0  0  0
 27 28  1  0  0  0  0
  3  4  1  0  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 27 26  1  0  0  0  0
  5  7  1  0  0  0  0
 29 25  1  0  0  0  0
 33 27  1  0  0  0  0
 23 22  1  6  0  0  0
  5  6  2  0  0  0  0
 31 32  1  0  0  0  0
  7  8  1  0  0  0  0
 29 30  1  1  0  0  0
  8  9  2  0  0  0  0
  2 33  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 22 21  2  0  0  0  0
 12 13  1  0  0  0  0
 24 25  1  0  0  0  0
 13 17  2  0  0  0  0
 17  8  1  0  0  0  0
 25 26  1  0  0  0  0
  9 10  1  0  0  0  0
 28 29  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
 13 14  1  0  0  0  0
 21 19  1  0  0  0  0
 14 16  1  0  0  0  0
 29 31  1  0  0  0  0
 14 15  2  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 25 51  1  1  0  0  0
 22 48  1  0  0  0  0
 31 58  1  6  0  0  0
 32 59  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 33 60  1  1  0  0  0
 21 47  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  7 41  1  0  0  0  0
 27 54  1  1  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 10 42  1  0  0  0  0
 18 46  1  0  0  0  0
 16 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038579

> <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@@]5([H])C([H])([H])[C@]([H])(O[C@@]5(C([H])([H])[H])[C@@]3([H])O[H])[C@@]24[H])C([H])([H])[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO8/c1-22(7-6-16(28)25-17-13(26)4-3-12(18(17)29)20(30)31)15(27)5-8-24-10-11-9-14(19(22)24)33-23(11,2)21(24)32/h3-5,8,11,14,19,21,26,29,32H,6-7,9-10H2,1-2H3,(H,25,28)(H,30,31)/t11-,14+,19+,21-,22-,23-,24-/m1/s1

> <INCHI_KEY>
PATOIDCKGDRHNH-OEJXDRJASA-N

> <FORMULA>
C24H27NO8

> <MOLECULAR_WEIGHT>
457.479

> <EXACT_MASS>
457.173666833

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.77210061745282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dihydroxy-3-{3-[(1S,5S,6R,7S,9R,10S,12S)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanamido}benzoic acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.317212495333332

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.14990471181324

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.956783187946361

> <JCHEM_PKA_STRONGEST_BASIC>
-3.40576769364035

> <JCHEM_POLAR_SURFACE_AREA>
153.39

> <JCHEM_REFRACTIVITY>
118.01799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-3-{3-[(1S,5S,6R,7S,9R,10S,12S)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanamido}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 64  0  0  0  0  0  0  0  0999 V2000
    0.3496    0.8970   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468   -0.2157    0.1991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3355   -1.1022    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -1.4425   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666   -0.3809   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    0.5532    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -0.6075   -1.3119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    0.1278   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    1.3147   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615    1.9881   -0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2384    1.9203   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049    1.3572   -2.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291    0.1734   -3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1121   -0.4489   -4.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411   -1.4802   -5.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1944    0.2232   -4.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2810   -0.4313   -2.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -1.6037   -3.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.1304   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -2.0065   -1.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.9190   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -0.0340    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.8052    1.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1436    2.3035    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    2.9485    2.0303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0760    2.7495    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    1.2834    2.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8361    1.3078    3.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    2.0039    3.1714 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6944    2.6687    4.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    0.9332    2.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9674   -0.2766    3.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    0.2797    1.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3385    1.5760   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    1.4795   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    0.4897   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -2.0559    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -0.6479    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -1.6510   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -2.3574    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -1.4347   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905    1.4866    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097    2.8429   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7902    1.8529   -3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5392   -0.2966   -5.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -1.8942   -4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658   -1.5275   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110    0.0725    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    2.6575    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    2.5624   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    3.9934    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    3.3752    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    3.0025    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    0.9865    2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    3.1982    4.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.9317    5.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    3.3858    4.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.2839    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.2833    3.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -0.6384    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0
 31 23  1  0
  2  1  1  6
 23 33  1  0
  2  3  1  0
 27 28  1  0
  3  4  1  0
 23 24  1  0
  4  5  1  0
 27 26  1  0
  5  7  1  0
 29 25  1  0
 33 27  1  0
 23 22  1  6
  5  6  2  0
 31 32  1  0
  7  8  1  0
 29 30  1  1
  8  9  2  0
  2 33  1  0
  9 11  1  0
 11 12  2  0
 22 21  2  0
 12 13  1  0
 24 25  1  0
 13 17  2  0
 17  8  1  0
 25 26  1  0
  9 10  1  0
 28 29  1  0
 17 18  1  0
  2 19  1  0
 13 14  1  0
 21 19  1  0
 14 16  1  0
 29 31  1  0
 14 15  2  0
 24 49  1  0
 24 50  1  0
 26 52  1  0
 26 53  1  0
 25 51  1  1
 22 48  1  0
 31 58  1  6
 32 59  1  0
 30 55  1  0
 30 56  1  0
 30 57  1  0
 33 60  1  1
 21 47  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
 27 54  1  1
 11 43  1  0
 12 44  1  0
 10 42  1  0
 18 46  1  0
 16 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.350   0.897  -0.729  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.847  -0.216   0.199  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.336  -1.102   0.740  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.478  -1.442  -0.229  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.567  -0.381  -0.293  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.626   0.553   0.501  0.00  0.00           O+0
HETATM    7  N   UNK     0      -3.458  -0.608  -1.312  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.597   0.128  -1.724  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.096   1.315  -1.175  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.561   1.988  -0.117  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.238   1.920  -1.710  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.905   1.357  -2.798  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.429   0.173  -3.366  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.112  -0.449  -4.521  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.741  -1.480  -5.057  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.194   0.223  -4.942  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.281  -0.431  -2.828  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.755  -1.604  -3.342  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.747  -1.130  -0.663  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.289  -2.006  -1.397  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.215  -0.919  -0.688  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.831  -0.034   0.102  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.132   0.805   1.124  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.144   2.304   0.757  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.583   2.949   2.030  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.076   2.749   2.026  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.988   1.283   2.418  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.836   1.308   3.600  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.043   2.004   3.171  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.694   2.669   4.363  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.909   0.933   2.472  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.967  -0.277   3.216  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.677   0.280   1.436  0.00  0.00           C+0
HETATM   34  H   UNK     0      -0.339   1.576  -0.223  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.171   1.480  -1.150  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.175   0.490  -1.601  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.091  -2.056   1.082  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.773  -0.648   1.634  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.113  -1.651  -1.239  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.969  -2.357   0.127  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.304  -1.435  -1.888  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.791   1.487   0.223  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.610   2.843  -1.268  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.790   1.853  -3.189  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.539  -0.297  -5.699  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.311  -1.894  -4.100  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.766  -1.528  -1.397  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.911   0.073   0.017  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.169   2.658   0.579  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.570   2.562  -0.134  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.888   3.993   2.131  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.626   3.375   2.807  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.602   3.002   1.077  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.017   0.987   2.720  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.608   3.198   4.075  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.946   1.932   5.133  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.009   3.386   4.827  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.936   1.284   2.312  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.170  -0.283   3.784  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.830  -0.638   2.027  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   33   19                                             
CONECT    3    2    4   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   41                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9   42                                                       
CONECT   11    9   12   43                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   17   14                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   45                                                       
CONECT   17   13    8   18                                                  
CONECT   18   17   46                                                       
CONECT   19   20    2   21                                                  
CONECT   20   19                                                            
CONECT   21   22   19   47                                                  
CONECT   22   23   21   48                                                  
CONECT   23   31   33   24   22                                             
CONECT   24   23   25   49   50                                             
CONECT   25   29   24   26   51                                             
CONECT   26   27   25   52   53                                             
CONECT   27   28   26   33   54                                             
CONECT   28   27   29                                                       
CONECT   29   25   30   28   31                                             
CONECT   30   29   55   56   57                                             
CONECT   31   23   32   29   58                                             
CONECT   32   31   59                                                       
CONECT   33   23   27    2   60                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    7                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   16                                                            
CONECT   46   18                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   30                                                            
CONECT   56   30                                                            
CONECT   57   30                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

RDKit          3D

60 64  0  0  0  0  0  0  0  0999 V2000
    0.3496    0.8970   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468   -0.2157    0.1991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3355   -1.1022    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -1.4425   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666   -0.3809   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    0.5532    0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -0.6075   -1.3119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    0.1278   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    1.3147   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615    1.9881   -0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2384    1.9203   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049    1.3572   -2.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291    0.1734   -3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1121   -0.4489   -4.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7545   -1.6037   -3.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.1304   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -2.0065   -1.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.9190   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -0.0340    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.8052    1.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1436    2.3035    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    2.9485    2.0303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0760    2.7495    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    1.2834    2.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8361    1.3078    3.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    2.0039    3.1714 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6944    2.6687    4.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    0.9332    2.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9674   -0.2766    3.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    0.2797    1.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3385    1.5760   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    1.4795   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    0.4897   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -2.0559    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -0.6479    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -1.6510   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -2.3574    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -1.4347   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905    1.4866    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6097    2.8429   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7902    1.8529   -3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5392   -0.2966   -5.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -1.8942   -4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658   -1.5275   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110    0.0725    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    2.6575    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    2.5624   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    3.9934    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    3.3752    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    3.0025    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    0.9865    2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    3.1982    4.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.9317    5.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    3.3858    4.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.2839    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.2833    3.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -0.6384    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0
 31 23  1  0
  2  1  1  6
 23 33  1  0
  2  3  1  0
 27 28  1  0
  3  4  1  0
 23 24  1  0
  4  5  1  0
 27 26  1  0
  5  7  1  0
 29 25  1  0
 33 27  1  0
 23 22  1  6
  5  6  2  0
 31 32  1  0
  7  8  1  0
 29 30  1  1
  8  9  2  0
  2 33  1  0
  9 11  1  0
 11 12  2  0
 22 21  2  0
 12 13  1  0
 24 25  1  0
 13 17  2  0
 17  8  1  0
 25 26  1  0
  9 10  1  0
 28 29  1  0
 17 18  1  0
  2 19  1  0
 13 14  1  0
 21 19  1  0
 14 16  1  0
 29 31  1  0
 14 15  2  0
 24 49  1  0
 24 50  1  0
 26 52  1  0
 26 53  1  0
 25 51  1  1
 22 48  1  0
 31 58  1  6
 32 59  1  0
 30 55  1  0
 30 56  1  0
 30 57  1  0
 33 60  1  1
 21 47  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
 27 54  1  1
 11 43  1  0
 12 44  1  0
 10 42  1  0
 18 46  1  0
 16 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₇NO₈

Average Mass

457.4790 Da

Monoisotopic Mass

457.17367 Da

IUPAC Name

2,4-dihydroxy-3-{3-[(1S,5S,6R,7S,9R,10S,12S)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanamido}benzoic acid

Traditional Name

2,4-dihydroxy-3-{3-[(1S,5S,6R,7S,9R,10S,12S)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanamido}benzoic acid

CAS Registry Number

Not Available

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@@]5([H])C([H])([H])[C@]([H])(O[C@@]5(C([H])([H])[H])[C@@]3([H])O[H])[C@@]24[H])C([H])([H])[H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C24H27NO8/c1-22(7-6-16(28)25-17-13(26)4-3-12(18(17)29)20(30)31)15(27)5-8-24-10-11-9-14(19(22)24)33-23(11,2)21(24)32/h3-5,8,11,14,19,21,26,29,32H,6-7,9-10H2,1-2H3,(H,25,28)(H,30,31)/t11-,14+,19+,21-,22-,23-,24-/m1/s1

InChI Key

PATOIDCKGDRHNH-OEJXDRJASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces platensis	JEOL database	Singh, S. B., et al, Tetrahedron Lett. 50, 5182 (2009)

Chemical Taxonomy

Classification

Not classified

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	2.18	ALOGPS
logP	2.32	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.39 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.02 m³·mol⁻¹	ChemAxon
Polarizability	46.77 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

Not Available

References

General References

Singh, S. B., et al. (2009). Singh, S. B., et al, Tetrahedron Lett. 50, 5182 (2009). Tetrahedron Lett.

Showing NP-Card for platensimycin A1 (NP0038579)

MOL for NP0038579 (platensimycin A1)

3D MOL for NP0038579 (platensimycin A1)

3D SDF for NP0038579 (platensimycin A1)

3D-SDF for NP0038579 (platensimycin A1)

PDB for NP0038579 (platensimycin A1)

3D PDB for NP0038579 (platensimycin A1)

SMILES for NP0038579 (platensimycin A1)

INCHI for NP0038579 (platensimycin A1)

Structure for NP0038579 (platensimycin A1)

3D Structure for NP0038579 (platensimycin A1)