NP-MRD: Showing NP-Card for Platensimycin A3 (NP0009695)

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Record Information

Version

2.0

Created at

2021-01-05 19:17:04 UTC

Updated at

2021-07-15 17:03:59 UTC

NP-MRD ID

NP0009695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Platensimycin A3

Provided By

NPAtlas

Description

Platensimycin A3 is found in Streptomyces and Streptomyces platensis. Based on a literature review very few articles have been published on Platensimycin A3.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106523D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106523D          

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   -2.5913    0.7378   -0.3247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1241    0.4996   -0.2403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5345    1.3314   -1.4462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8119    1.8322   -1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905    0.4678   -2.6716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1661   -0.0511   -1.5451 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2875   -2.0926   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -2.2496   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -2.3166   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293   -0.5075    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    1.1803   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.8787   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    0.9733    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    0.1173    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -3.5054    3.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -3.3911    5.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -2.4731    5.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440   -0.2123    3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    0.2289    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -0.4928   -5.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -0.2279   -4.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.4718   -3.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.4472   -2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    3.9313   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    3.9446   -2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    4.5562   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    0.3563    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    0.8655    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -0.5933   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299    1.1847   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -0.5497   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    1.0078   -3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944   -1.0504   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 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  1  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33  2  1  0  0  0  0
 17  8  1  0  0  0  0
 32 23  1  0  0  0  0
 33 23  1  0  0  0  0
 30 25  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
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 28 54  1  1  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0009695

> <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(O[C@@]([H])(C([H])([H])[C@]5(O[H])C3([H])[H])[C@]24[H])C([H])([H])[H])C([H])([H])[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO8/c1-21(7-6-16(28)25-17-13(26)4-3-12(18(17)29)20(30)31)15(27)5-8-23-10-22(2)24(32,11-23)9-14(33-22)19(21)23/h3-5,8,14,19,26,29,32H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t14-,19+,21+,22-,23+,24-/m0/s1

> <INCHI_KEY>
ILKMEZLYLINVRK-GCANHJISSA-N

> <FORMULA>
C24H27NO8

> <MOLECULAR_WEIGHT>
457.479

> <EXACT_MASS>
457.173666833

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.20654607781166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dihydroxy-3-{3-[(1S,5S,6S,7S,9S,10R)-10-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>
1.90

> <JCHEM_LOGP>
2.082068601333333

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.149905756731712

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9567831892003937

> <JCHEM_PKA_STRONGEST_BASIC>
-3.402889653915271

> <JCHEM_POLAR_SURFACE_AREA>
153.39

> <JCHEM_REFRACTIVITY>
118.21799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-3-{3-[(1S,5S,6S,7S,9S,10R)-10-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
   -0.4658   -1.8221   -1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -0.2955   -1.6116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0386    0.2234   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    0.2800    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.9223    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -1.8731   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -1.0399    1.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014   -1.4494    2.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -2.3354    3.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -2.8467    3.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -2.6934    4.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -2.1793    4.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -1.3011    3.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   -0.6829    3.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5042   -1.3076    5.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0776   -0.0471    3.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396   -0.9410    2.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968   -0.0647    1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    0.2381   -2.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435    0.9687   -3.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -0.1323   -4.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.0212   -4.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613    0.5542   -2.7561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6563    2.0878   -2.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    2.3866   -1.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0051    3.7745   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    2.1000   -0.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    0.7378   -0.3247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1241    0.4996   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345    1.3314   -1.4462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8119    1.8322   -1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905    0.4678   -2.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   -0.0511   -1.5451 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2875   -2.0926   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -2.2496   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -2.3166   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293   -0.5075    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    1.1803   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.8787   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    0.9733    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    0.1173    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -3.5054    3.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -3.3911    5.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -2.4731    5.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440   -0.2123    3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    0.2289    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -0.4928   -5.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -0.2279   -4.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.4718   -3.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.4472   -2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    3.9313   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    3.9446   -2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    4.5562   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    0.3563    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    0.8655    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -0.5933   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299    1.1847   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -0.5497   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    1.0078   -3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944   -1.0504   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 28 33  1  0
 33  2  1  0
 17  8  1  0
 32 23  1  0
 33 23  1  0
 30 25  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
 10 42  1  0
 11 43  1  0
 12 44  1  0
 16 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 28 54  1  1
 29 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  1
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      -0.466  -1.822  -1.740  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.650  -0.296  -1.612  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.039   0.223  -0.426  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.320   0.280   0.039  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.134  -0.922   0.352  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.084  -1.873  -0.493  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.851  -1.040   1.410  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.701  -1.449   2.466  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.168  -2.335   3.376  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.911  -2.847   3.155  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.915  -2.693   4.498  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.166  -2.179   4.702  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.732  -1.301   3.821  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.984  -0.683   3.834  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.504  -1.308   5.198  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.078  -0.047   3.704  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.940  -0.941   2.663  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.497  -0.065   1.771  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.163   0.238  -2.911  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.844   0.969  -3.084  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.950  -0.132  -4.115  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.254   0.021  -4.040  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.761   0.554  -2.756  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.656   2.088  -2.746  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.446   2.387  -1.488  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.005   3.775  -1.487  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.587   2.100  -0.449  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.591   0.738  -0.325  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.124   0.500  -0.240  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.535   1.331  -1.446  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.812   1.832  -1.355  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.290   0.468  -2.672  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.166  -0.051  -1.545  0.00  0.00           C+0
HETATM   34  H   UNK     0       0.288  -2.093  -2.469  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.434  -2.250  -2.191  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.440  -2.317  -0.752  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.529  -0.507   0.416  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.557   1.180  -0.093  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.002   0.879  -0.672  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.356   0.973   0.939  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.639   0.117   1.936  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.533  -3.505   3.822  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.519  -3.391   5.243  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.716  -2.473   5.601  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.844  -0.212   3.035  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.023   0.229   0.947  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.448  -0.493  -5.038  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.906  -0.228  -4.873  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.215   2.472  -3.619  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.623   2.447  -2.696  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.843   3.931  -0.784  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.443   3.945  -2.512  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.218   4.556  -1.399  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.230   0.356   0.633  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.557   0.866   0.683  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.344  -0.593  -0.413  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.430   1.185  -0.955  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.631  -0.550  -2.558  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.712   1.008  -3.576  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.694  -1.050  -1.412  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   19   33                                             
CONECT    3    2    4   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   41                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   42                                                       
CONECT   11    9   12   43                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   45                                                       
CONECT   17   13   18    8                                                  
CONECT   18   17   46                                                       
CONECT   19    2   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   47                                                  
CONECT   22   21   23   48                                                  
CONECT   23   22   24   32   33                                             
CONECT   24   23   25   49   50                                             
CONECT   25   24   26   27   30                                             
CONECT   26   25   51   52   53                                             
CONECT   27   25   28                                                       
CONECT   28   27   29   33   54                                             
CONECT   29   28   30   55   56                                             
CONECT   30   29   31   32   25                                             
CONECT   31   30   57                                                       
CONECT   32   30   23   58   59                                             
CONECT   33   28    2   23   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   26                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
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
   -0.4658   -1.8221   -1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -0.2955   -1.6116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0386    0.2234   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    0.2800    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.9223    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -1.8731   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -1.0399    1.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014   -1.4494    2.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -2.3354    3.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -2.8467    3.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -2.6934    4.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -2.1793    4.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -1.3011    3.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   -0.6829    3.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5042   -1.3076    5.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0776   -0.0471    3.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396   -0.9410    2.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968   -0.0647    1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    0.2381   -2.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435    0.9687   -3.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -0.1323   -4.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.0212   -4.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613    0.5542   -2.7561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6563    2.0878   -2.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    2.3866   -1.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0051    3.7745   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    2.1000   -0.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    0.7378   -0.3247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1241    0.4996   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345    1.3314   -1.4462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8119    1.8322   -1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905    0.4678   -2.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   -0.0511   -1.5451 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2875   -2.0926   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -2.2496   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -2.3166   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293   -0.5075    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    1.1803   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.8787   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    0.9733    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    0.1173    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -3.5054    3.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -3.3911    5.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -2.4731    5.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440   -0.2123    3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    0.2289    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -0.4928   -5.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -0.2279   -4.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.4718   -3.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.4472   -2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    3.9313   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    3.9446   -2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    4.5562   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    0.3563    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    0.8655    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -0.5933   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299    1.1847   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -0.5497   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    1.0078   -3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944   -1.0504   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 28 33  1  0
 33  2  1  0
 17  8  1  0
 32 23  1  0
 33 23  1  0
 30 25  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
 10 42  1  0
 11 43  1  0
 12 44  1  0
 16 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 28 54  1  1
 29 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2,4-Dihydroxy-3-({1-hydroxy-3-[(1S,5S,7S,9S,10R)-10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1,.0,]tridec-2-en-5-yl]propylidene}amino)benzoate	Generator

Chemical Formula

C₂₄H₂₇NO₈

Average Mass

457.4790 Da

Monoisotopic Mass

457.17367 Da

IUPAC Name

2,4-dihydroxy-3-{3-[(1S,5S,6S,7S,9S,10R)-10-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,6S,7S,9S,10R)-10-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

C[C@]12C[C@]34C[C@@]1(O)C[C@H](O2)C3[C@](C)(CCC(=O)NC1=C(O)C=CC(C(O)=O)=C1O)C(=O)C=C4

InChI Identifier

InChI=1S/C24H27NO8/c1-21(7-6-16(28)25-17-13(26)4-3-12(18(17)29)20(30)31)15(27)5-8-23-10-22(2)24(32,11-23)9-14(33-22)19(21)23/h3-5,8,14,19,26,29,32H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t14-,19?,21+,22-,23+,24-/m0/s1

InChI Key

ILKMEZLYLINVRK-GCANHJISSA-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
Streptomyces	NPAtlas	21214253
Streptomyces platensis	LOTUS Database	35616633

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	1.9	ALOGPS
logP	2.08	ChemAxon
logS	-3.7	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	118.22 m³·mol⁻¹	ChemAxon
Polarizability	47.21 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

NPAtlas ID

NPA002165

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

139583702

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Platensimycin A3 (NP0009695)

MOL for NP0009695 (Platensimycin A3)

3D MOL for NP0009695 (Platensimycin A3)

3D SDF for NP0009695 (Platensimycin A3)

3D-SDF for NP0009695 (Platensimycin A3)

PDB for NP0009695 (Platensimycin A3)

3D PDB for NP0009695 (Platensimycin A3)

SMILES for NP0009695 (Platensimycin A3)

INCHI for NP0009695 (Platensimycin A3)

Structure for NP0009695 (Platensimycin A3)

3D Structure for NP0009695 (Platensimycin A3)