NP-MRD: Showing NP-Card for MDN-0185 (NP0018286)

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Record Information

Version

2.0

Created at

2021-01-06 02:56:22 UTC

Updated at

2021-07-15 17:27:48 UTC

NP-MRD ID

NP0018286

Secondary Accession Numbers

None

Natural Product Identification

Common Name

MDN-0185

Provided By

NPAtlas

Description

MDN-0185 is found in Micromonospora sp. MDN-0185 was first documented in 2018 (PMID: 29924612). Based on a literature review very few articles have been published on CHEMBL4171783.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104323D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242104323D          

 58 64  0  0  0  0            999 V2000
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    6.0290    2.2017    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609    3.1686    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    3.2198    0.7888 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3629    1.8428    0.5827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8820    1.7799    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    2.7212    0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7444    3.1921   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    2.1297   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727    3.5132   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149    0.4800   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300    2.9157    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -3.1149    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    1.7898    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -4.0929    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -4.1664   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -2.6046   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300   -3.0150    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -4.1910   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -4.6927   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    1.9159   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186    1.0884   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281   -0.8820   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    2.1870    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    3.9267    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    3.9491    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    3.5660    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    1.2184    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
  8  2  1  0  0  0  0
 22 11  1  0  0  0  0
 35 29  1  0  0  0  0
 23  4  1  0  0  0  0
 19 13  1  0  0  0  0
 36 16  1  0  0  0  0
 27 18  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  8 42  1  0  0  0  0
 12 43  1  0  0  0  0
 15 44  1  0  0  0  0
 20 45  1  1  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  1  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 29 51  1  6  0  0  0
 30 52  1  6  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0018286

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(OC([H])([H])O[C@]3([H])C([H])([H])[C@]3([H])C(=O)C4=C(C(=O)N([H])C(=C4[H])C([H])([H])[H])C(=O)[C@]23O[H])C2=C1C(=O)[C@]1([H])C([H])([H])C([H])=C([H])[C@@]([H])(O[H])[C@@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C26H21NO10/c1-8-5-10-14(25(33)27-8)24(32)26(34)11(18(10)29)6-13-15-17(26)20(31)16-19(30)9-3-2-4-12(28)21(9)37-23(16)22(15)36-7-35-13/h2,4-5,9,11-13,21,28,31,34H,3,6-7H2,1H3,(H,27,33)/t9-,11+,12+,13+,21-,26+/m0/s1

> <INCHI_KEY>
XCOPBLLEMLOWBG-ZGKYNCGBSA-N

> <FORMULA>
C26H21NO10

> <MOLECULAR_WEIGHT>
507.451

> <EXACT_MASS>
507.11654588

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.286408214234804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(28),4(9),7,17(29),18(27),22-hexaene-3,5,10,26-tetrone

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.6866269469999992

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.601863742012872

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.233359489699017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3285978719421436

> <JCHEM_POLAR_SURFACE_AREA>
168.69

> <JCHEM_REFRACTIVITY>
126.2165

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(28),4(9),7,17(29),18(27),22-hexaene-3,5,10,26-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 64  0  0  0  0  0  0  0  0999 V2000
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    0.0743    0.0541    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    0.8824    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    0.4453    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -0.4354   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -1.6928   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -2.1228   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -3.4605   -0.5489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5961   -3.2005   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -2.3495   -0.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1902   -1.3090   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.4979   -2.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -4.1014   -1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -3.9851   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386   -2.6329   -1.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -0.0309   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    1.2309   -0.6814 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3963    1.0962   -0.4955 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7179   -0.1068    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    2.2017    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609    3.1686    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    3.2198    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    1.8428    0.5827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8820    1.7799    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    2.7212    0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7444    3.1921   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    2.1297   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727    3.5132   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149    0.4800   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300    2.9157    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -3.1149    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    1.7898    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -4.0929    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -4.1664   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -2.6046   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300   -3.0150    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -4.1910   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -4.6927   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    1.9159   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186    1.0884   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281   -0.8820   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    2.1870    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    3.9267    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    3.9491    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    3.5660    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    1.2184    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
  8  2  1  0
 22 11  1  0
 35 29  1  0
 23  4  1  0
 19 13  1  0
 36 16  1  0
 27 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  8 42  1  0
 12 43  1  0
 15 44  1  0
 20 45  1  1
 21 46  1  0
 21 47  1  0
 22 48  1  1
 26 49  1  0
 26 50  1  0
 29 51  1  6
 30 52  1  6
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 34 57  1  0
 35 58  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      -6.083   2.742  -0.995  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.129   1.817  -0.319  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.642   0.712  -1.013  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.761  -0.137  -0.379  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.423   0.178   0.920  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.921   1.268   1.564  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.570   1.497   2.751  0.00  0.00           O+0
HETATM    8  N   UNK     0      -4.782   2.097   0.944  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.493  -0.696   1.630  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.361  -0.588   2.875  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.683  -1.722   0.939  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.448  -2.757   1.866  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.382  -1.241   0.469  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.074   0.054   0.770  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.707   0.882   1.506  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.307   0.445   0.309  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.091  -0.435  -0.447  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.606  -1.693  -0.719  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.374  -2.123  -0.275  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.201  -3.461  -0.549  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.596  -3.200  -1.111  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.425  -2.349  -0.211  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.190  -1.309  -0.986  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.322  -1.498  -2.220  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.554  -4.101  -1.532  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.909  -3.985  -1.244  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.339  -2.633  -1.473  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.322  -0.031  -0.901  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.915   1.231  -0.681  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.396   1.096  -0.496  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.718  -0.107   0.141  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.029   2.202   0.260  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.361   3.169   0.846  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.890   3.220   0.789  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.363   1.843   0.583  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.882   1.780   0.547  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.101   2.721   0.695  0.00  0.00           O+0
HETATM   38  H   UNK     0      -6.744   3.192  -0.224  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.676   2.130  -1.704  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.473   3.513  -1.501  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.915   0.480  -2.024  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.130   2.916   1.488  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.335  -3.115   2.133  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.484   1.790   1.787  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.325  -4.093   0.340  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.102  -4.166  -1.355  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.423  -2.605  -2.055  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.230  -3.015   0.220  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.105  -4.191  -0.176  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.526  -4.693  -1.834  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.710   1.916  -1.554  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.919   1.088  -1.499  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.628  -0.882  -0.447  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.138   2.187   0.319  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.955   3.927   1.375  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.516   3.949   0.039  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.526   3.566   1.796  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.703   1.218   1.432  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2   42                                                  
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   22                                             
CONECT   12   11   43                                                       
CONECT   13   11   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   44                                                       
CONECT   16   14   17   36                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   13                                                  
CONECT   20   19   21   25   45                                             
CONECT   21   20   22   46   47                                             
CONECT   22   21   23   11   48                                             
CONECT   23   22   24    4                                                  
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   49   50                                             
CONECT   27   26   18                                                       
CONECT   28   17   29                                                       
CONECT   29   28   30   35   51                                             
CONECT   30   29   31   32   52                                             
CONECT   31   30   53                                                       
CONECT   32   30   33   54                                                  
CONECT   33   32   34   55                                                  
CONECT   34   33   35   56   57                                             
CONECT   35   34   36   29   58                                             
CONECT   36   35   37   16                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    8                                                            
CONECT   43   12                                                            
CONECT   44   15                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   26                                                            
CONECT   50   26                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

RDKit          3D

58 64  0  0  0  0  0  0  0  0999 V2000
   -6.0827    2.7420   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294    1.8168   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    0.7119   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -0.1371   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    0.1778    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214    1.2680    1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    1.4973    2.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    2.0973    0.9438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -0.6955    1.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605   -0.5882    2.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -1.7219    0.9390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4478   -2.7574    1.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824   -1.2407    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    0.0541    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    0.8824    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    0.4453    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -0.4354   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -1.6928   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -2.1228   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -3.4605   -0.5489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5961   -3.2005   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -2.3495   -0.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1902   -1.3090   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.4979   -2.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -4.1014   -1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -3.9851   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386   -2.6329   -1.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -0.0309   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    1.2309   -0.6814 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3963    1.0962   -0.4955 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7179   -0.1068    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    2.2017    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609    3.1686    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    3.2198    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    1.8428    0.5827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8820    1.7799    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    2.7212    0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7444    3.1921   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    2.1297   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727    3.5132   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149    0.4800   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300    2.9157    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -3.1149    2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    1.7898    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -4.0929    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -4.1664   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -2.6046   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300   -3.0150    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -4.1910   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -4.6927   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    1.9159   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186    1.0884   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281   -0.8820   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    2.1870    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    3.9267    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    3.9491    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    3.5660    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    1.2184    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
  8  2  1  0
 22 11  1  0
 35 29  1  0
 23  4  1  0
 19 13  1  0
 36 16  1  0
 27 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  8 42  1  0
 12 43  1  0
 15 44  1  0
 20 45  1  1
 21 46  1  0
 21 47  1  0
 22 48  1  1
 26 49  1  0
 26 50  1  0
 29 51  1  6
 30 52  1  6
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 34 57  1  0
 35 58  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₂₁NO₁₀

Average Mass

507.4510 Da

Monoisotopic Mass

507.11655 Da

IUPAC Name

(2R,11S,13R,20S,21R,25R)-2,21,28-trihydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(28),4(9),7,17(29),18(27),22-hexaene-3,5,10,26-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C(=O)N1)C(=O)[C@@]1(O)[C@H](C[C@H]3OCOC4=C3C1=C(O)C1=C4O[C@@H]3[C@H](O)C=CC[C@H]3C1=O)C2=O

InChI Identifier

InChI=1S/C26H21NO10/c1-8-5-10-14(25(33)27-8)24(32)26(34)11(18(10)29)6-13-15-17(26)20(31)16-19(30)9-3-2-4-12(28)21(9)37-23(16)22(15)36-7-35-13/h2,4-5,9,11-13,21,28,31,34H,3,6-7H2,1H3,(H,27,33)/t9-,11+,12+,13+,21-,26+/m0/s1

InChI Key

XCOPBLLEMLOWBG-ZGKYNCGBSA-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
Micromonospora sp.	NPAtlas	29924612

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	1.02	ALOGPS
logP	0.69	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.23	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	126.22 m³·mol⁻¹	ChemAxon
Polarizability	49.29 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA022742

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590076

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Annang F, Perez-Victoria I, Perez-Moreno G, Domingo E, Gonzalez I, Tormo JR, Martin J, Ruiz-Perez LM, Genilloud O, Gonzalez-Pacanowska D, Vicente F, Reyes F: MDN-0185, an Antiplasmodial Polycyclic Xanthone Isolated from Micromonospora sp. CA-256353. J Nat Prod. 2018 Jul 27;81(7):1687-1691. doi: 10.1021/acs.jnatprod.8b00323. Epub 2018 Jun 20. [PubMed:29924612 ]

Showing NP-Card for MDN-0185 (NP0018286)

MOL for NP0018286 (MDN-0185)

3D MOL for NP0018286 (MDN-0185)

3D SDF for NP0018286 (MDN-0185)

3D-SDF for NP0018286 (MDN-0185)

PDB for NP0018286 (MDN-0185)

3D PDB for NP0018286 (MDN-0185)

SMILES for NP0018286 (MDN-0185)

INCHI for NP0018286 (MDN-0185)

Structure for NP0018286 (MDN-0185)

3D Structure for NP0018286 (MDN-0185)