NP-MRD: Showing NP-Card for Mayamycin (NP0009280)

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Record Information

Version

2.0

Created at

2020-12-09 06:41:15 UTC

Updated at

2021-07-15 17:02:49 UTC

NP-MRD ID

NP0009280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mayamycin

Provided By

NPAtlas

Description

Mayamycin is found in Streptomyces. Mayamycin was first documented in 2010 (PMID: 20545334). Based on a literature review very few articles have been published on 1,6,8-trihydroxy-5-[(2R,4R,5S,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methyl-7,12-dihydrotetraphene-7,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106343D          

 59 63  0  0  0  0            999 V2000
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   -4.0726    1.3547   -1.7354 N   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 59 63  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242106343D          

 59 63  0  0  0  0            999 V2000
   -4.8849    2.5500   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6888   -0.6722    1.2230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3326   -2.0018    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229    0.4357    0.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9235    1.3519    1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279    2.4903   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    3.4914   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    2.5097   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623    0.5060   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    2.1986   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    1.3143   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   -0.3462   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915    1.1249    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    3.0614    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -3.7952   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -4.6294   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -4.9995    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -4.3086   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -5.5028   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -2.2053    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5683   -0.2193   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834    1.8476   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888    3.9661    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    4.7317    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821   -0.5988    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -2.7960    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259   -2.1901   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -1.8124    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    0.0138   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770    1.1508    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33  3  1  0  0  0  0
 18  6  1  0  0  0  0
 27 21  1  0  0  0  0
 28  9  1  0  0  0  0
 18 11  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  1  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  1  0  0  0
  8 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 31 54  1  1  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  6  0  0  0
 34 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[H])C1=C(O[H])C([H])=C(C([H])=C1C(=C3O[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])C([H])([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H25NO7/c1-10-7-13-18(16(29)8-10)21-22(25(32)19-12(24(21)31)5-4-6-15(19)28)26(33)20(13)17-9-14(27-3)23(30)11(2)34-17/h4-8,11,14,17,23,27-30,33H,9H2,1-3H3/t11-,14-,17-,23-/m1/s1

> <INCHI_KEY>
ZVIQDPQQFMVLGU-XTCBYOQUSA-N

> <FORMULA>
C26H25NO7

> <MOLECULAR_WEIGHT>
463.486

> <EXACT_MASS>
463.163102149

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
49.38749422133964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6,8-trihydroxy-5-[(2R,4R,5S,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methyl-7,12-dihydrotetraphene-7,12-dione

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.883508139172087

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.223150364887323

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.367721478547243

> <JCHEM_PKA_STRONGEST_BASIC>
9.577285115013902

> <JCHEM_POLAR_SURFACE_AREA>
136.32000000000002

> <JCHEM_REFRACTIVITY>
125.49469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6,8-trihydroxy-5-[(2R,4R,5S,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methyltetraphene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 63  0  0  0  0  0  0  0  0999 V2000
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    2.5929   -0.3105    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -1.4096   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -2.6092   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -2.8596   -0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0349   -3.5384   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4845   -2.3416   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -1.2545    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -0.3777   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -1.3787   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    0.8226   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627    0.7298   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.8724   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    3.0529    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    3.1518    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334    4.3715    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    2.0034    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    2.0810    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    3.1474    1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.7916    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3326   -2.0018    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229    0.4357    0.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.3243    3.4914   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5623    0.5060   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    2.1986   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    1.3143   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   -0.3462   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915    1.1249    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    3.0614    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -3.7952   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -4.6294   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -4.9995    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -4.3086   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -5.5028   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -2.2053    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5683   -0.2193   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834    1.8476   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888    3.9661    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    4.7317    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821   -0.5988    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -2.7960    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259   -2.1901   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -1.8124    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    0.0138   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770    1.1508    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  5 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 18  6  1  0
 27 21  1  0
 28  9  1  0
 18 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  1
  4 40  1  0
  4 41  1  0
  5 42  1  1
  8 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 31 54  1  1
 32 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  6
 34 59  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.885   2.550  -1.766  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.073   1.355  -1.735  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.443   1.151  -0.481  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.108   0.528  -0.592  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.588   0.204   0.854  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.149  -0.068   0.574  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.690   1.039   0.831  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.110   2.184   1.279  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.029   0.897   0.618  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.593  -0.311   0.164  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.747  -1.410  -0.079  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.260  -2.609  -0.480  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.585  -2.860  -0.705  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.375  -3.678  -0.678  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.035  -3.538  -0.483  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.945  -4.640  -0.729  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.485  -2.342  -0.080  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.352  -1.254   0.135  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.986  -0.378  -0.162  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.552  -1.379  -0.553  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.840   0.823  -0.029  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.163   0.730  -0.402  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.934   1.872  -0.310  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.417   3.053   0.130  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.081   3.152   0.502  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.633   4.372   0.917  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.298   2.003   0.414  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.903   2.081   0.749  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.384   3.147   1.155  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.368  -0.792   1.310  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.689  -0.672   1.223  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.333  -2.002   0.773  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.323   0.436   0.506  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.923   1.352   1.383  0.00  0.00           O+0
HETATM   35  H   UNK     0      -5.628   2.490  -0.930  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.324   3.491  -1.740  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.455   2.510  -2.718  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.562   0.506  -2.086  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.288   2.199  -0.055  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.402   1.314  -1.007  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.036  -0.346  -1.191  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.692   1.125   1.494  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.269   3.061   1.546  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.889  -3.795  -0.992  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.800  -4.629  -1.001  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.279  -5.000   0.284  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.745  -4.309  -1.379  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.418  -5.503  -1.224  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.542  -2.205   0.082  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.568  -0.219  -0.750  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.983   1.848  -0.594  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.989   3.966   0.194  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.796   4.732   1.215  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.082  -0.599   2.310  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.081  -2.796   1.480  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.126  -2.190  -0.281  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.418  -1.812   0.869  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.197   0.014  -0.071  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.677   1.151   2.295  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   38                                                  
CONECT    3    2    4   33   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6   30   42                                             
CONECT    6    5    7   18                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   43                                                       
CONECT    9    7   10   28                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   44                                                       
CONECT   14   12   15   45                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   46   47   48                                             
CONECT   17   15   18   49                                                  
CONECT   18   17    6   11                                                  
CONECT   19   10   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23   50                                                  
CONECT   23   22   24   51                                                  
CONECT   24   23   25   52                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   53                                                       
CONECT   27   25   28   21                                                  
CONECT   28   27   29    9                                                  
CONECT   29   28                                                            
CONECT   30    5   31                                                       
CONECT   31   30   32   33   54                                             
CONECT   32   31   55   56   57                                             
CONECT   33   31   34    3   58                                             
CONECT   34   33   59                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    8                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   26                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   32                                                            
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

RDKit          3D

59 63  0  0  0  0  0  0  0  0999 V2000
   -4.8849    2.5500   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726    1.3547   -1.7354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    1.1510   -0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1083    0.5279   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    0.2040    0.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1485   -0.0681    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895    1.0388    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    2.1844    1.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    0.8970    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.3105    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -1.4096   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -2.6092   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -2.8596   -0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -3.6776   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -3.5384   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -4.6404   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -2.3416   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -1.2545    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -0.3777   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -1.3787   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    0.8226   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627    0.7298   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.8724   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    3.0529    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    3.1518    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334    4.3715    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    2.0034    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    2.0810    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    3.1474    1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.7916    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -0.6722    1.2230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3326   -2.0018    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229    0.4357    0.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9235    1.3519    1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279    2.4903   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    3.4914   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    2.5097   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623    0.5060   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    2.1986   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    1.3143   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359   -0.3462   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915    1.1249    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    3.0614    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -3.7952   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -4.6294   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -4.9995    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -4.3086   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -5.5028   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -2.2053    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5683   -0.2193   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834    1.8476   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888    3.9661    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    4.7317    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821   -0.5988    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -2.7960    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259   -2.1901   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -1.8124    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    0.0138   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770    1.1508    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  5 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 18  6  1  0
 27 21  1  0
 28  9  1  0
 18 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  1
  4 40  1  0
  4 41  1  0
  5 42  1  1
  8 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 31 54  1  1
 32 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  6
 34 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₂₅NO₇

Average Mass

463.4860 Da

Monoisotopic Mass

463.16310 Da

IUPAC Name

1,6,8-trihydroxy-5-[(2R,4R,5S,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methyl-7,12-dihydrotetraphene-7,12-dione

Traditional Name

1,6,8-trihydroxy-5-[(2R,4R,5S,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methyltetraphene-7,12-dione

CAS Registry Number

Not Available

SMILES

CN[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)C1=C(O)C2=C(C(=O)C3=C(C(O)=CC=C3)C2=O)C2=C(O)C=C(C)C=C12

InChI Identifier

InChI=1S/C26H25NO7/c1-10-7-13-18(16(29)8-10)21-22(25(32)19-12(24(21)31)5-4-6-15(19)28)26(33)20(13)17-9-14(27-3)23(30)11(2)34-17/h4-8,11,14,17,23,27-30,33H,9H2,1-3H3/t11-,14-,17-,23-/m1/s1

InChI Key

ZVIQDPQQFMVLGU-XTCBYOQUSA-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	20545334

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	2.35	ALOGPS
logP	2.88	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.37	ChemAxon
pKa (Strongest Basic)	9.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	125.49 m³·mol⁻¹	ChemAxon
Polarizability	49.39 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

NPA001659

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46872823

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Schneemann I, Kajahn I, Ohlendorf B, Zinecker H, Erhard A, Nagel K, Wiese J, Imhoff JF: Mayamycin, a cytotoxic polyketide from a Streptomyces strain isolated from the marine sponge Halichondria panicea. J Nat Prod. 2010 Jul 23;73(7):1309-12. doi: 10.1021/np100135b. [PubMed:20545334 ]

Showing NP-Card for Mayamycin (NP0009280)

MOL for NP0009280 (Mayamycin)

3D MOL for NP0009280 (Mayamycin)

3D SDF for NP0009280 (Mayamycin)

3D-SDF for NP0009280 (Mayamycin)

PDB for NP0009280 (Mayamycin)

3D PDB for NP0009280 (Mayamycin)

SMILES for NP0009280 (Mayamycin)

INCHI for NP0009280 (Mayamycin)

Structure for NP0009280 (Mayamycin)

3D Structure for NP0009280 (Mayamycin)