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Showing NP-Card for Coumermycin A1 (NP0004845)

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Record Information
Version2.0
Created at2020-12-09 02:15:21 UTC
Updated at2021-07-15 16:50:19 UTC
NP-MRD IDNP0004845
Secondary Accession NumbersNone
Natural Product Identification
Common NameCoumermycin A1
Provided ByNPAtlasNPAtlas Logo
DescriptionCoumermycin A1, also known as notomycin or coumamycine, belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Coumermycin A1 is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Coumermycin A1 is found in Streptomyces coelicolor, Streptomyces rishiriensis, Streptomyces roseochromogenus and Streptomyces spinicoumarensis. Coumermycin A1 was first documented in 1965 (PMID: 14285468). Based on a literature review a small amount of articles have been published on coumermycin A1 (PMID: 23123663) (PMID: 23652970) (PMID: 24079980) (PMID: 24692538).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004845 (Coumermycin A1)


  Mrv1652307012117593D          

139147  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0004845 (Coumermycin A1)

     RDKit          3D

139147  0  0  0  0  0  0  0  0999 V2000
   14.9357   -2.0008    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7630    1.1919   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2987    2.0388    0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1877    1.2394   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1660    2.1126   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3441    1.7329   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0629    0.6221   -2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004845 (Coumermycin A1)


  Mrv1652307012117593D          

139147  0  0  0  0            999 V2000
   14.9357   -2.0008    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9960   -1.0701    1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4285   -1.2794   -0.1119 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.7630    1.1919   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2987    2.0388    0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C(=O)C2=C(C(=C([H])N2[H])C(=O)N([H])C2=C(O[H])C3=C([H])C([H])=C(O[C@]4([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)C5=C([H])C([H])=C(N5[H])C([H])([H])[H])[C@@]4([H])O[H])C(=C3OC2=O)C([H])([H])[H])C([H])([H])[H])C(=O)OC2=C(C(O[C@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)C4=C([H])C([H])=C(N4[H])C([H])([H])[H])[C@@]3([H])O[H])=C([H])C([H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1

> <INCHI_KEY>
WTIJXIZOODAMJT-DHFGXMAYSA-N

> <FORMULA>
C55H59N5O20

> <MOLECULAR_WEIGHT>
1110.092

> <EXACT_MASS>
1109.37533932

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
117.9843664708996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R,6R)-5-hydroxy-6-[(4-hydroxy-3-{5-[(4-hydroxy-7-{[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyloxy)oxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl]-4-methyl-1H-pyrrole-3-amido}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.3920128489999986

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.815646711307272

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.212718348537765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.969707694203742

> <JCHEM_POLAR_SURFACE_AREA>
347.07

> <JCHEM_REFRACTIVITY>
281.22009999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R,6R)-5-hydroxy-6-[(4-hydroxy-3-{5-[(4-hydroxy-7-{[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyloxy)oxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)carbamoyl]-4-methyl-1H-pyrrole-3-amido}-8-methyl-2-oxochromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004845 (Coumermycin A1)

     RDKit          3D

139147  0  0  0  0  0  0  0  0999 V2000
   14.9357   -2.0008    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9960   -1.0701    1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4285   -1.2794   -0.1119 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5876   -0.0198   -0.9327 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9572    0.2071   -1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7630    1.1919   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2987    2.0388    0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1877    1.2394   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1660    2.1126   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3441    1.7329   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0629    0.6221   -2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0342   -0.1320   -3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7637    0.3605   -2.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7532   -0.0554   -2.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3563   -1.0145   -3.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3607   -0.4429   -1.8964 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6758    0.6191   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2758    0.5828   -1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551   -0.4799   -1.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649   -0.5000   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286    0.5740   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    0.6194   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806   -0.4102   -1.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    1.7213   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984    1.6285   -0.0612 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.1764    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    0.9197    2.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    0.9840    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    0.9848    2.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.7885    2.8026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    0.6494    1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    0.3716    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    0.2494   -0.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    0.2109    2.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382   -0.0867    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034    0.8569    1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166    2.1924    1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9928    0.3900    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0501    1.2329    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3241    0.7175    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5805   -0.6209    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7983   -1.2029    0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0116   -0.6006    0.3014 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9910   -0.8378    1.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6029   -2.0721    1.1491 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.6471   -3.2408    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5960   -2.1882    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4008   -2.1920   -0.1346 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.3127   -3.4441   -0.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5721   -4.0381   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9517   -1.0929   -1.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.4404    0.1109   -0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3738    0.9173   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7777    0.5358   -2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8205    2.1512   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4186    2.6586    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0693    3.8530    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8739    4.0664   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7830    5.1983   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7033    3.0264   -1.1362 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4627   -1.0607   -1.0706 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9948   -0.1795   -2.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5208   -1.4602    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7112   -2.9348    1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2447   -0.9699    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054   -1.8191    1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770   -1.4317    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -2.3263    2.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    0.7729    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    0.6743   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    2.7484    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092    3.7222    0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    2.7072    0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2226    1.6723   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6174    1.6397   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.8428   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2972   -1.5976   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9510   -1.5279    0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3431   -0.6159    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8680   -2.9444    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3075   -1.7156    2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8148   -1.9113    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5210   -3.0301    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8205   -2.1734   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2436    0.8020   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0343    2.9497   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3145    2.1998   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4211   -1.0360   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8308    0.5495   -3.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5112   -0.4894   -3.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2360   -0.4309   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123    0.9420   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1038   -1.9295   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7499   -0.7294   -2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0369   -1.3240   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5980   -1.3407   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.2623   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    1.8956   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    1.1287    3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    0.7446    3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    0.3333    3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815    2.8927    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8809    2.2958    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1106    1.4143    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8857    0.4959    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7929   -2.8707    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1059   -4.0564    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3822   -3.7324    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3685   -3.0263    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6135   -1.2793    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6317   -2.3785    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4895   -1.9799    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0927   -4.1514    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4263   -5.0410   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2360   -3.4549   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3496   -1.3548   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.1909    2.9158   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0136   -2.0579   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7113   -3.2280    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9658   -3.4636    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5352   -3.2476    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    1.6728   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8119   -0.8623    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8599   -3.3369    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END
Download

PDB for NP0004845 (Coumermycin A1)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      14.936  -2.001   1.494  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.996  -1.070   1.125  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.428  -1.279  -0.112  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.588  -0.020  -0.933  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.957   0.207  -1.208  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.763   1.192  -0.744  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.299   2.039   0.023  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.188   1.239  -1.157  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.166   2.113  -0.769  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.344   1.733  -1.414  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.063   0.622  -2.195  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.034  -0.132  -3.070  0.00  0.00           C+0
HETATM   13  N   UNK     0      17.764   0.361  -2.013  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.753  -0.055  -2.171  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.356  -1.014  -3.046  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.361  -0.443  -1.896  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.676   0.619  -1.214  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.276   0.583  -1.137  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.555  -0.480  -1.612  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.165  -0.500  -1.520  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.529   0.574  -0.940  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.149   0.619  -0.806  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.381  -0.410  -1.256  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.537   1.721  -0.208  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.098   1.629  -0.061  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.649   1.176   1.191  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.500   0.920   2.089  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.258   0.984   1.516  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.749   0.985   2.827  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.567   0.789   2.803  0.00  0.00           N+0
HETATM   31  C   UNK     0      -0.991   0.649   1.517  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.376   0.372   1.160  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.778   0.249  -0.030  0.00  0.00           O+0
HETATM   34  N   UNK     0      -3.389   0.211   2.157  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.738  -0.087   1.857  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.703   0.857   1.595  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.417   2.192   1.587  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.993   0.390   1.337  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.050   1.233   1.061  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.324   0.718   0.810  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.581  -0.621   0.825  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.798  -1.203   0.590  0.00  0.00           O+0
HETATM   43  C   UNK     0     -12.012  -0.601   0.301  0.00  0.00           C+0
HETATM   44  O   UNK     0     -12.991  -0.838   1.266  0.00  0.00           O+0
HETATM   45  C   UNK     0     -13.603  -2.072   1.149  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.647  -3.241   1.313  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.596  -2.188   2.291  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.401  -2.192  -0.135  0.00  0.00           C+0
HETATM   49  O   UNK     0     -14.313  -3.444  -0.699  0.00  0.00           O+0
HETATM   50  C   UNK     0     -15.572  -4.038  -0.856  0.00  0.00           C+0
HETATM   51  C   UNK     0     -13.952  -1.093  -1.107  0.00  0.00           C+0
HETATM   52  O   UNK     0     -14.440   0.111  -0.584  0.00  0.00           O+0
HETATM   53  C   UNK     0     -15.374   0.917  -1.257  0.00  0.00           C+0
HETATM   54  O   UNK     0     -15.778   0.536  -2.363  0.00  0.00           O+0
HETATM   55  C   UNK     0     -15.820   2.151  -0.636  0.00  0.00           C+0
HETATM   56  C   UNK     0     -15.419   2.659   0.588  0.00  0.00           C+0
HETATM   57  C   UNK     0     -16.069   3.853   0.820  0.00  0.00           C+0
HETATM   58  C   UNK     0     -16.874   4.066  -0.278  0.00  0.00           C+0
HETATM   59  C   UNK     0     -17.783   5.198  -0.543  0.00  0.00           C+0
HETATM   60  N   UNK     0     -16.703   3.026  -1.136  0.00  0.00           N+0
HETATM   61  C   UNK     0     -12.463  -1.061  -1.071  0.00  0.00           C+0
HETATM   62  O   UNK     0     -11.995  -0.180  -2.064  0.00  0.00           O+0
HETATM   63  C   UNK     0      -8.521  -1.460   1.101  0.00  0.00           C+0
HETATM   64  C   UNK     0      -8.711  -2.935   1.143  0.00  0.00           C+0
HETATM   65  C   UNK     0      -7.245  -0.970   1.354  0.00  0.00           C+0
HETATM   66  O   UNK     0      -6.305  -1.819   1.605  0.00  0.00           O+0
HETATM   67  C   UNK     0      -5.077  -1.432   1.854  0.00  0.00           C+0
HETATM   68  O   UNK     0      -4.195  -2.326   2.094  0.00  0.00           O+0
HETATM   69  C   UNK     0       0.134   0.773   0.739  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.141   0.674  -0.732  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.306   2.748   0.238  0.00  0.00           C+0
HETATM   72  O   UNK     0       4.709   3.722   0.766  0.00  0.00           O+0
HETATM   73  O   UNK     0       6.628   2.707   0.112  0.00  0.00           O+0
HETATM   74  C   UNK     0       7.223   1.672  -0.447  0.00  0.00           C+0
HETATM   75  C   UNK     0       8.617   1.640  -0.565  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.336   2.843  -0.025  0.00  0.00           C+0
HETATM   77  O   UNK     0      11.297  -1.598  -1.119  0.00  0.00           O+0
HETATM   78  C   UNK     0      11.951  -1.528   0.082  0.00  0.00           C+0
HETATM   79  C   UNK     0      11.343  -0.616   1.101  0.00  0.00           C+0
HETATM   80  C   UNK     0      11.868  -2.944   0.678  0.00  0.00           C+0
HETATM   81  H   UNK     0      15.307  -1.716   2.519  0.00  0.00           H+0
HETATM   82  H   UNK     0      15.815  -1.911   0.833  0.00  0.00           H+0
HETATM   83  H   UNK     0      14.521  -3.030   1.476  0.00  0.00           H+0
HETATM   84  H   UNK     0      13.820  -2.173  -0.646  0.00  0.00           H+0
HETATM   85  H   UNK     0      13.244   0.802  -0.285  0.00  0.00           H+0
HETATM   86  H   UNK     0      18.034   2.950  -0.078  0.00  0.00           H+0
HETATM   87  H   UNK     0      20.314   2.200  -1.339  0.00  0.00           H+0
HETATM   88  H   UNK     0      20.421  -1.036  -2.561  0.00  0.00           H+0
HETATM   89  H   UNK     0      20.831   0.550  -3.423  0.00  0.00           H+0
HETATM   90  H   UNK     0      19.511  -0.489  -3.978  0.00  0.00           H+0
HETATM   91  H   UNK     0      17.236  -0.431  -2.473  0.00  0.00           H+0
HETATM   92  H   UNK     0      12.812   0.942  -2.707  0.00  0.00           H+0
HETATM   93  H   UNK     0      13.104  -1.930  -2.730  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.750  -0.729  -2.806  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.037  -1.324  -2.059  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.598  -1.341  -1.894  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.634  -1.262  -1.702  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.482   1.896  -0.854  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.371   1.129   3.698  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.197   0.745   3.617  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.068   0.333   3.163  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.082   2.893   1.401  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.881   2.296   1.039  0.00  0.00           H+0
HETATM  104  H   UNK     0     -10.111   1.414   0.602  0.00  0.00           H+0
HETATM  105  H   UNK     0     -11.886   0.496   0.263  0.00  0.00           H+0
HETATM  106  H   UNK     0     -11.793  -2.871   1.896  0.00  0.00           H+0
HETATM  107  H   UNK     0     -13.106  -4.056   1.948  0.00  0.00           H+0
HETATM  108  H   UNK     0     -12.382  -3.732   0.373  0.00  0.00           H+0
HETATM  109  H   UNK     0     -14.368  -3.026   2.983  0.00  0.00           H+0
HETATM  110  H   UNK     0     -14.614  -1.279   2.917  0.00  0.00           H+0
HETATM  111  H   UNK     0     -15.632  -2.378   1.928  0.00  0.00           H+0
HETATM  112  H   UNK     0     -15.489  -1.980   0.054  0.00  0.00           H+0
HETATM  113  H   UNK     0     -16.093  -4.151   0.139  0.00  0.00           H+0
HETATM  114  H   UNK     0     -15.426  -5.041  -1.306  0.00  0.00           H+0
HETATM  115  H   UNK     0     -16.236  -3.455  -1.504  0.00  0.00           H+0
HETATM  116  H   UNK     0     -14.350  -1.355  -2.109  0.00  0.00           H+0
HETATM  117  H   UNK     0     -14.708   2.232   1.298  0.00  0.00           H+0
HETATM  118  H   UNK     0     -15.990   4.508   1.667  0.00  0.00           H+0
HETATM  119  H   UNK     0     -18.784   4.942  -0.106  0.00  0.00           H+0
HETATM  120  H   UNK     0     -17.380   6.117  -0.077  0.00  0.00           H+0
HETATM  121  H   UNK     0     -17.895   5.322  -1.650  0.00  0.00           H+0
HETATM  122  H   UNK     0     -17.191   2.916  -2.062  0.00  0.00           H+0
HETATM  123  H   UNK     0     -12.014  -2.058  -1.292  0.00  0.00           H+0
HETATM  124  H   UNK     0     -11.406  -0.633  -2.700  0.00  0.00           H+0
HETATM  125  H   UNK     0      -9.711  -3.228   0.764  0.00  0.00           H+0
HETATM  126  H   UNK     0      -7.966  -3.464   0.508  0.00  0.00           H+0
HETATM  127  H   UNK     0      -8.535  -3.248   2.197  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.167   1.673  -1.201  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.005   0.075  -1.085  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.764   0.121  -1.075  0.00  0.00           H+0
HETATM  131  H   UNK     0       8.778   3.717  -0.454  0.00  0.00           H+0
HETATM  132  H   UNK     0      10.335   2.876  -0.480  0.00  0.00           H+0
HETATM  133  H   UNK     0       9.320   2.898   1.068  0.00  0.00           H+0
HETATM  134  H   UNK     0      10.273  -0.800   1.196  0.00  0.00           H+0
HETATM  135  H   UNK     0      11.554   0.446   0.943  0.00  0.00           H+0
HETATM  136  H   UNK     0      11.812  -0.862   2.100  0.00  0.00           H+0
HETATM  137  H   UNK     0      12.601  -3.593   0.140  0.00  0.00           H+0
HETATM  138  H   UNK     0      11.999  -2.946   1.759  0.00  0.00           H+0
HETATM  139  H   UNK     0      10.860  -3.337   0.425  0.00  0.00           H+0
CONECT    1    2   81   82   83                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   78   84                                             
CONECT    4    3    5   14   85                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10   86                                                  
CONECT   10    9   11   87                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   88   89   90                                             
CONECT   13   11    8   91                                                  
CONECT   14    4   15   16   92                                             
CONECT   15   14   93                                                       
CONECT   16   14   17   77   94                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   75                                                  
CONECT   19   18   20   95                                                  
CONECT   20   19   21   96                                                  
CONECT   21   20   22   74                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   97                                                       
CONECT   24   22   25   71                                                  
CONECT   25   24   26   98                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   69                                                  
CONECT   29   28   30   99                                                  
CONECT   30   29   31  100                                                  
CONECT   31   30   32   69                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35  101                                                  
CONECT   35   34   36   67                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36  102                                                       
CONECT   38   36   39   65                                                  
CONECT   39   38   40  103                                                  
CONECT   40   39   41  104                                                  
CONECT   41   40   42   63                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   61  105                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45  106  107  108                                             
CONECT   47   45  109  110  111                                             
CONECT   48   45   49   51  112                                             
CONECT   49   48   50                                                       
CONECT   50   49  113  114  115                                             
CONECT   51   48   52   61  116                                             
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   60                                                  
CONECT   56   55   57  117                                                  
CONECT   57   56   58  118                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58  119  120  121                                             
CONECT   60   58   55  122                                                  
CONECT   61   51   62   43  123                                             
CONECT   62   61  124                                                       
CONECT   63   41   64   65                                                  
CONECT   64   63  125  126  127                                             
CONECT   65   63   66   38                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   35                                                  
CONECT   68   67                                                            
CONECT   69   31   70   28                                                  
CONECT   70   69  128  129  130                                             
CONECT   71   24   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   75   21                                                  
CONECT   75   74   76   18                                                  
CONECT   76   75  131  132  133                                             
CONECT   77   16   78                                                       
CONECT   78   77   79   80    3                                             
CONECT   79   78  134  135  136                                             
CONECT   80   78  137  138  139                                             
CONECT   81    1                                                            
CONECT   82    1                                                            
CONECT   83    1                                                            
CONECT   84    3                                                            
CONECT   85    4                                                            
CONECT   86    9                                                            
CONECT   87   10                                                            
CONECT   88   12                                                            
CONECT   89   12                                                            
CONECT   90   12                                                            
CONECT   91   13                                                            
CONECT   92   14                                                            
CONECT   93   15                                                            
CONECT   94   16                                                            
CONECT   95   19                                                            
CONECT   96   20                                                            
CONECT   97   23                                                            
CONECT   98   25                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   34                                                            
CONECT  102   37                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   43                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   56                                                            
CONECT  118   57                                                            
CONECT  119   59                                                            
CONECT  120   59                                                            
CONECT  121   59                                                            
CONECT  122   60                                                            
CONECT  123   61                                                            
CONECT  124   62                                                            
CONECT  125   64                                                            
CONECT  126   64                                                            
CONECT  127   64                                                            
CONECT  128   70                                                            
CONECT  129   70                                                            
CONECT  130   70                                                            
CONECT  131   76                                                            
CONECT  132   76                                                            
CONECT  133   76                                                            
CONECT  134   79                                                            
CONECT  135   79                                                            
CONECT  136   79                                                            
CONECT  137   80                                                            
CONECT  138   80                                                            
CONECT  139   80                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  294    0
END
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3D PDB for NP0004845 (Coumermycin A1)

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SMILES for NP0004845 (Coumermycin A1)
[H]OC1=C(N([H])C(=O)C2=C(C(=C([H])N2[H])C(=O)N([H])C2=C(O[H])C3=C([H])C([H])=C(O[C@]4([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)C5=C([H])C([H])=C(N5[H])C([H])([H])[H])[C@@]4([H])O[H])C(=C3OC2=O)C([H])([H])[H])C([H])([H])[H])C(=O)OC2=C(C(O[C@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)C4=C([H])C([H])=C(N4[H])C([H])([H])[H])[C@@]3([H])O[H])=C([H])C([H])=C12)C([H])([H])[H]
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INCHI for NP0004845 (Coumermycin A1)
InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1
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Synonyms
ValueSource
CoumamycineChEBI
CoumamycinumChEBI
CoumermycinChEBI
CumamicinaChEBI
NotomycinChEBI
Notomycin a1ChEBI
NSC 107412ChEBI
Sugordomycin D-1aChEBI
Coumermycin sodiumMeSH
Chemical FormulaC55H59N5O20
Average Mass1110.0920 Da
Monoisotopic Mass1109.37534 Da
IUPAC Name(3R,4S,5R,6R)-5-hydroxy-6-[(4-hydroxy-3-{5-[(4-hydroxy-7-{[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyloxy)oxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl]-4-methyl-1H-pyrrole-3-amido}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate
Traditional Name(3R,4S,5R,6R)-5-hydroxy-6-[(4-hydroxy-3-{5-[(4-hydroxy-7-{[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyloxy)oxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)carbamoyl]-4-methyl-1H-pyrrole-3-amido}-8-methyl-2-oxochromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylate
CAS Registry NumberNot Available
SMILES
CO[C@@H]1[C@@H](OC(=O)C2=CC=C(C)N2)[C@@H](O)[C@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=C(C)C(=CN2)C(=O)NC2=C(O)C4=C(OC2=O)C(C)=C(O[C@@H]2OC(C)(C)[C@H](OC)[C@@H](OC(=O)C5=CC=C(C)N5)[C@H]2O)C=C4)C(=O)O3)OC1(C)C
InChI Identifier
InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1
InChI KeyWTIJXIZOODAMJT-DHFGXMAYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces coelicolorLOTUS Database
Streptomyces rishiriensisNPAtlas
Streptomyces roseochromogenusLOTUS Database
Streptomyces spinicoumarensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCoumarins and derivatives  
Sub ClassCoumarin glycosides  
Direct ParentCoumarin glycosides  
Alternative Parents
Substituents
  • Coumarin-7-o-glycoside
    • 

  • Coumarin o-glycoside
    • 

  • Phenolic glycoside
    • 

  • 4-hydroxycoumarin
    • 

  • Hydroxycoumarin
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • 2-heteroaryl carboxamide
    • 

  • Pyrrole-3-carboxamide
    • 

  • Pyrrole-2-carboxamide
    • 

  • Pyrrole-3-carboxylic acid or derivatives
    • 

  • Pyrrole-2-carboxylic acid or derivatives
    • 

  • Pyranone
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Substituted pyrrole
    • 

  • Vinylogous amide
    • 

  • Pyrrole
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organopnictogen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.59ALOGPS
logP4.39ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)5.21ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area347.07 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity281.22 m³·mol⁻¹ChemAxon
Polarizability117.98 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA024721  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00002461  
Chemspider ID16736904  
KEGG Compound IDC05073  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCoumermycin_A1  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID3907  
Good Scents IDNot Available
References
General References
  1. KAWAGUCHI H, NAITO T, TSUKIURA H: STUDIES ON COUMERMYCIN. A NEW ANTIBIOTIC. II. STRUCTURE OF COUMERMYCIN A1. J Antibiot (Tokyo). 1965 Jan;18:11-25. [PubMed:14285468  ] 
  2. Zheng T, Noh AL, Park H, Yim M: Aminocoumarins inhibit osteoclast differentiation and bone resorption via downregulation of nuclear factor of activated T cells c1. Biochem Pharmacol. 2013 Feb 1;85(3):417-25. doi: 10.1016/j.bcp.2012.10.022. Epub  2012 Nov 1. [PubMed:23123663  ] 
  3. Novotna J, Gust B, Kulik A, Spizek J, Heide L: Five gene products are required for assembly of the central pyrrole moiety of coumermycin A1. J Ind Microbiol Biotechnol. 2013 Aug;40(8):915-25. doi: 10.1007/s10295-013-1266-6. Epub 2013 May 8. [PubMed:23652970  ] 
  4. Heide L: New aminocoumarin antibiotics as gyrase inhibitors. Int J Med Microbiol. 2014 Jan;304(1):31-6. doi: 10.1016/j.ijmm.2013.08.013. Epub  2013 Sep 4. [PubMed:24079980  ] 
  5. Chai RC, Kouspou MM, Lang BJ, Nguyen CH, van der Kraan AG, Vieusseux JL, Lim RC, Gillespie MT, Benjamin IJ, Quinn JM, Price JT: Molecular stress-inducing compounds increase osteoclast formation in a heat shock factor 1 protein-dependent manner. J Biol Chem. 2014 May 9;289(19):13602-14. doi: 10.1074/jbc.M113.530626. Epub 2014 Apr 1. [PubMed:24692538  ]