NP-MRD: Showing NP-Card for macplocimine A (NP0042762)

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Record Information

Version

2.0

Created at

2021-06-21 00:20:30 UTC

Updated at

2021-06-30 00:18:02 UTC

NP-MRD ID

NP0042762

Secondary Accession Numbers

None

Natural Product Identification

Common Name

macplocimine A

Provided By

JEOL Database JEOL Logo

Description

macplocimine A is found in Thioploca sp. macplocimine A was first documented in 2013 (Li, X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102203D          

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M  END

     RDKit          3D

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 10 50  1  0
 11 51  1  0
 12 52  1  1
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  6
 18 62  1  1
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 29 73  1  0
 26 71  1  0
  3 42  1  0
 36 74  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 19 63  1  0
  8 47  1  0
M  END


  Mrv1652306212102203D          

 74 76  0  0  0  0            999 V2000
   -1.6591   -5.7717    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -4.5458    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -3.4244    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -2.3014    0.9797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -1.0647    1.5981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8595   -1.3348    2.8724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0338   -0.1431    3.8282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2810    1.0568    3.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.0562    4.8578 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4999    0.0877    4.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.1650    3.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    2.5988    3.8904 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5810    3.3728    4.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    3.1674    2.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1478    3.4034    1.8609 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1729    3.3015    0.3144 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4745    3.9408   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    1.8291   -0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0539    1.0337    0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    1.6055   -1.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8233    2.1199   -2.4209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3825    1.1756   -2.2843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6315    1.8783   -1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    2.7056   -2.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    3.3868   -2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    4.1959   -3.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335    3.2740   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420    2.4606   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    2.3966    1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    1.7517   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.9789    0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -0.3347    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -0.8460   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -2.2596    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -1.2690    0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -3.4146   -0.0990 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -4.5727   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -5.5700   -0.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -6.0105   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2237    0.9812    3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    2.6913    4.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    3.1838    4.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    4.1383    2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    2.5176    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    4.4066    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    2.7140    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    3.8937   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    3.3651    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    4.0241   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    4.9577    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    1.4339    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    0.1132    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    2.0695   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.5345   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    3.1422   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    2.1830   -3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961    0.7231   -3.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    0.3266   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901    2.8156   -3.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    4.1549   -3.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    3.8198   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    1.8104    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -3.4124   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 30  2  0  0  0  0
 16 18  1  0  0  0  0
  5  6  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6  7  1  0  0  0  0
 21 22  1  0  0  0  0
 30 28  1  0  0  0  0
 22 23  1  0  0  0  0
  7  9  1  0  0  0  0
 28 29  1  0  0  0  0
 28 27  2  0  0  0  0
 25 26  1  0  0  0  0
  9 10  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 25 24  2  0  0  0  0
 10 11  2  0  0  0  0
 30 31  1  0  0  0  0
 11 12  1  0  0  0  0
 24 23  1  0  0  0  0
  4 34  1  0  0  0  0
  3  2  2  0  0  0  0
  2 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 34  1  0  0  0  0
 12 13  1  0  0  0  0
 34 35  2  0  0  0  0
 31 32  1  0  0  0  0
 37 38  2  0  0  0  0
 12 14  1  0  0  0  0
  2  1  1  0  0  0  0
 27 25  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 27 72  1  0  0  0  0
 24 70  1  0  0  0  0
  5 43  1  1  0  0  0
  6 44  1  0  0  0  0
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  7 46  1  1  0  0  0
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 16 58  1  6  0  0  0
 18 62  1  1  0  0  0
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 22 69  1  0  0  0  0
 29 73  1  0  0  0  0
 26 71  1  0  0  0  0
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 36 74  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 19 63  1  0  0  0  0
  8 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(OC(=O)[C@]([H])(N3C([H])=C(C(=O)N([H])C3=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])\C([H])=C([H])/[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C2([H])[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N2O9/c1-15-9-10-18(30)6-4-7-19(31)12-21(29-14-16(2)25(35)28-27(29)37)26(36)38-24-17(5-3-8-22(15)33)11-20(32)13-23(24)34/h4,6,11,13-15,18-19,21-22,30-34H,3,5,7-10,12H2,1-2H3,(H,28,35,37)/b6-4-/t15-,18-,19-,21-,22-/m1/s1

> <INCHI_KEY>
NESZAMFVBHHTFQ-UGWJALHYSA-N

> <FORMULA>
C27H36N2O9

> <MOLECULAR_WEIGHT>
532.59

> <EXACT_MASS>
532.242080747

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.74608039798015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-1-[(3R,5R,9S,12R,13R)-5,9,13,18,20-pentahydroxy-12-methyl-2-oxo-3,4,5,6,9,10,11,12,13,14,15,16-dodecahydro-2H-1-benzoxacyclooctadecin-3-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
2.6013185413333337

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.104138329794187

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.437533218866239

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6260387244036782

> <JCHEM_POLAR_SURFACE_AREA>
176.86

> <JCHEM_REFRACTIVITY>
138.4822

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-1-[(3R,5R,9S,12R,13R)-5,9,13,18,20-pentahydroxy-12-methyl-2-oxo-3,4,5,6,9,10,11,12,13,14,15,16-dodecahydro-1-benzoxacyclooctadecin-3-yl]-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
   -1.6591   -5.7717    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -4.5458    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4806   -2.3014    0.9797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -1.0647    1.5981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8595   -1.3348    2.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -0.1431    3.8282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2810    1.0568    3.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.0562    4.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    0.0877    4.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.1650    3.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    2.5988    3.8904 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5810    3.3728    4.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    3.1674    2.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    3.4034    1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2399    4.1383    2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4720    4.4066    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    2.7140    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    3.8937   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    3.3651    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    4.0241   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    4.9577    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    1.4339    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    0.1132    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    2.0695   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2147   -3.4124   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 47  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.659  -5.772   0.022  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.832  -4.546   0.231  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.275  -3.424   0.813  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.481  -2.301   0.980  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.033  -1.065   1.598  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.859  -1.335   2.872  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.034  -0.143   3.828  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.281   1.057   3.095  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.900   0.056   4.858  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.500   0.088   4.315  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.208   1.165   3.934  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.752   2.599   3.890  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.581   3.373   4.745  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.753   3.167   2.463  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.148   3.403   1.861  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.173   3.301   0.314  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.474   3.941  -0.190  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.018   1.829  -0.157  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.054   1.034   0.428  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.059   1.605  -1.677  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.823   2.120  -2.421  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.383   1.176  -2.284  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.632   1.878  -1.814  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.340   2.706  -2.701  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.480   3.387  -2.270  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.181   4.196  -3.116  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.934   3.274  -0.961  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.242   2.461  -0.074  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.688   2.397   1.215  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.116   1.752  -0.504  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.418   0.979   0.428  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.867  -0.335   0.536  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.772  -0.846  -0.114  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.816  -2.260   0.476  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.544  -1.269   0.519  0.00  0.00           O+0
HETATM   36  N   UNK     0       1.269  -3.415  -0.099  0.00  0.00           N+0
HETATM   37  C   UNK     0       0.565  -4.573  -0.253  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.058  -5.570  -0.767  0.00  0.00           O+0
HETATM   39  H   UNK     0      -1.730  -6.011  -1.044  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.216  -6.627   0.543  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.678  -5.644   0.402  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.303  -3.361   1.159  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.185  -0.423   1.845  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.438  -2.178   3.435  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.868  -1.645   2.567  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.946  -0.331   4.410  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.411   1.764   3.761  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.943  -0.767   5.584  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.091   0.968   5.436  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.998  -0.881   4.255  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.224   0.981   3.583  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.265   2.691   4.282  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.506   3.184   4.516  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.240   4.138   2.478  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.147   2.518   1.828  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.472   4.407   2.168  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.888   2.714   2.280  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.338   3.894  -0.080  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.353   3.365   0.119  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.482   4.024  -1.280  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.585   4.958   0.203  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.077   1.434   0.228  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.710   0.113   0.438  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.957   2.070  -2.099  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.188   0.535  -1.884  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.587   3.142  -2.106  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.079   2.183  -3.487  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.596   0.723  -3.262  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.151   0.327  -1.632  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.990   2.816  -3.724  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.775   4.155  -3.997  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.813   3.820  -0.634  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.082   1.810   1.715  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.215  -3.412  -0.449  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3   37    1                                                  
CONECT    3    4    2   42                                                  
CONECT    4    5    3   34                                                  
CONECT    5    6    4   32   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6    9    8   46                                             
CONECT    8    7   47                                                       
CONECT    9    7   10   48   49                                             
CONECT   10    9   11   50                                                  
CONECT   11   10   12   51                                                  
CONECT   12   11   13   14   52                                             
CONECT   13   12   53                                                       
CONECT   14   12   15   54   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   18   17   15   58                                             
CONECT   17   16   59   60   61                                             
CONECT   18   16   20   19   62                                             
CONECT   19   18   63                                                       
CONECT   20   18   21   64   65                                             
CONECT   21   20   22   66   67                                             
CONECT   22   21   23   68   69                                             
CONECT   23   30   22   24                                                  
CONECT   24   25   23   70                                                  
CONECT   25   26   24   27                                                  
CONECT   26   25   71                                                       
CONECT   27   28   25   72                                                  
CONECT   28   30   29   27                                                  
CONECT   29   28   73                                                       
CONECT   30   23   28   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31    5   33                                                  
CONECT   33   32                                                            
CONECT   34    4   36   35                                                  
CONECT   35   34                                                            
CONECT   36   37   34   74                                                  
CONECT   37    2   36   38                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   36                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
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    1.2081    1.1650    3.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4720    4.4066    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    2.7140    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    3.8937   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    3.3651    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    4.0241   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    4.9577    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    1.4339    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    0.1132    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    2.0695   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.5345   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    3.1422   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    2.1830   -3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961    0.7231   -3.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    0.3266   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901    2.8156   -3.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    4.1549   -3.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    3.8198   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    1.8104    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -3.4124   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 30  2  0
 16 18  1  0
  5  6  1  0
 18 20  1  0
 20 21  1  0
  6  7  1  0
 21 22  1  0
 30 28  1  0
 22 23  1  0
  7  9  1  0
 28 29  1  0
 28 27  2  0
 25 26  1  0
  9 10  1  0
  5  4  1  0
  4  3  1  0
 25 24  2  0
 10 11  2  0
 30 31  1  0
 11 12  1  0
 24 23  1  0
  4 34  1  0
  3  2  2  0
  2 37  1  0
 37 36  1  0
 36 34  1  0
 12 13  1  0
 34 35  2  0
 31 32  1  0
 37 38  2  0
 12 14  1  0
  2  1  1  0
 27 25  1  0
 16 17  1  0
 14 15  1  0
 18 19  1  0
 32  5  1  0
 32 33  2  0
 15 16  1  0
  7  8  1  0
 27 72  1  0
 24 70  1  0
  5 43  1  1
  6 44  1  0
  6 45  1  0
  7 46  1  1
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  1
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  6
 18 62  1  1
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 29 73  1  0
 26 71  1  0
  3 42  1  0
 36 74  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 19 63  1  0
  8 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆N₂O₉

Average Mass

532.5900 Da

Monoisotopic Mass

532.24208 Da

IUPAC Name

5-methyl-1-[(3R,5R,9S,12R,13R)-5,9,13,18,20-pentahydroxy-12-methyl-2-oxo-3,4,5,6,9,10,11,12,13,14,15,16-dodecahydro-2H-1-benzoxacyclooctadecin-3-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

Traditional Name

5-methyl-1-[(3R,5R,9S,12R,13R)-5,9,13,18,20-pentahydroxy-12-methyl-2-oxo-3,4,5,6,9,10,11,12,13,14,15,16-dodecahydro-1-benzoxacyclooctadecin-3-yl]-3H-pyrimidine-2,4-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(OC(=O)[C@]([H])(N3C([H])=C(C(=O)N([H])C3=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])\C([H])=C([H])/[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C2([H])[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C27H36N2O9/c1-15-9-10-18(30)6-4-7-19(31)12-21(29-14-16(2)25(35)28-27(29)37)26(36)38-24-17(5-3-8-22(15)33)11-20(32)13-23(24)34/h4,6,11,13-15,18-19,21-22,30-34H,3,5,7-10,12H2,1-2H3,(H,28,35,37)/b6-4-/t15-,18-,19-,21-,22-/m1/s1

InChI Key

NESZAMFVBHHTFQ-UGWJALHYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Thioploca sp.	JEOL database	Li, X., et. al, J. Antibiotics, 66, 443 (2013)

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	1.49	ALOGPS
logP	2.6	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.86 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	138.48 m³·mol⁻¹	ChemAxon
Polarizability	54.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Li, X., et al. (2013). Li, X., et. al, J. Antibiotics, 66, 443 (2013). J. Antibiotics.

Showing NP-Card for macplocimine A (NP0042762)

MOL for NP0042762 (macplocimine A)

3D MOL for NP0042762 (macplocimine A)

3D SDF for NP0042762 (macplocimine A)

3D-SDF for NP0042762 (macplocimine A)

PDB for NP0042762 (macplocimine A)

3D PDB for NP0042762 (macplocimine A)

SMILES for NP0042762 (macplocimine A)

INCHI for NP0042762 (macplocimine A)

Structure for NP0042762 (macplocimine A)

3D Structure for NP0042762 (macplocimine A)