NP-MRD: Showing NP-Card for 19-methoxybafilomycin C1 amide (NP0015239)

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Record Information

Version

2.0

Created at

2021-01-06 00:25:10 UTC

Updated at

2021-07-15 17:19:25 UTC

NP-MRD ID

NP0015239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-methoxybafilomycin C1 amide

Provided By

NPAtlas

Description

19-methoxybafilomycin C1 amide is found in Streptomyces. 19-methoxybafilomycin C1 amide was first documented in 2016 (PMID: 26933756).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107093D          

115116  0  0  0  0            999 V2000
   -5.2901   -3.1233    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -2.5117    1.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193   -1.1115    2.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235   -0.9069    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200    0.1686    3.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1140    0.3533    4.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067    0.9901    2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2101    0.8589    1.1408 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.5299    1.5975    0.0650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9076    2.7583    0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    0.7687   -1.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6176    0.3835   -0.9705 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3519    1.5923   -1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611    2.4422   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4556   -0.4425    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410    0.4883    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    1.5976    1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4129    1.2014    4.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1349    2.3334    5.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688    0.1579    5.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107093D          

115116  0  0  0  0            999 V2000
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    2.9357   -2.9926   -4.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0015239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1(OC([H])([H])[H])O[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C(=O)N([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H63NO11/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H2,41,42)/b15-13-,17-16+,23-14-,24-19-,31-20+/t25-,26+,27-,28-,29-,30-,32+,35-,36+,37+,38+,40+/m0/s1

> <INCHI_KEY>
QALDSNALLKBQDG-FTZZAVAVSA-N

> <FORMULA>
C40H63NO11

> <MOLECULAR_WEIGHT>
733.94

> <EXACT_MASS>
733.440111853

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
82.22301026204684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-(propan-2-yl)oxan-4-yl (2E)-3-carbamoylprop-2-enoate

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
5.774596939666665

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.666784388059572

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.428254721926947

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24134096021036056

> <JCHEM_POLAR_SURFACE_AREA>
173.07

> <JCHEM_REFRACTIVITY>
202.21640000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-2-methoxy-5-methyloxan-4-yl (2E)-3-carbamoylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
   -5.2901   -3.1233    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -2.5117    1.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5235   -0.9069    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200    0.1686    3.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1140    0.3533    4.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067    0.9901    2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2101    0.8589    1.1408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7572    1.0464    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5299    1.5975    0.0650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9076    2.7583    0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    0.7687   -1.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0316    0.1067   -1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7152    1.9260   -1.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7547   -0.9185   -2.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -1.4671   -1.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3296   -3.6775   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201   -0.8106    0.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0446    0.2228    0.0857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2687    0.8295    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.3343   -0.4697 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9622   -0.8452   -1.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7793    1.8623   -1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    0.3835   -0.9705 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3519    1.5923   -1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2844   -0.3110    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689   -0.2587   -0.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4556   -0.4425    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410    0.4883    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154    1.5976    1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.3149    2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6692    1.2965    3.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4129    1.2014    4.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1349    2.3334    5.1701 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688    0.1579    5.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -1.1758   -1.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3658   -0.9389   -1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -0.9950   -2.3606 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5789   -2.2961   -3.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7303   -2.9573   -3.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -2.0571   -4.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3355   -2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746   -0.5742    1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -0.3756    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    0.8141    1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645   -2.5784   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2724   -3.0931    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277   -4.1344    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9637   -1.9671    2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2423   -0.6009    5.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9527    1.0044    5.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006    0.9162    5.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4530    1.7715    3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1553   -0.2284    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0164    2.0144    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2868    0.1850    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9159    1.2365   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3962    2.0827   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3184    3.1805    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5122   -0.2163   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5091   -0.5046   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5853    0.9789   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6482   -0.4926   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994    1.7798   -2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5158    3.9319   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    3.9206   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    2.2210   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591    0.2816   -3.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -1.6949   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -2.2847   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -4.0813   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -4.2971   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -3.8615   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -1.6511    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    1.0302   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    0.9406    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109    1.8633    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    0.3104    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -1.0949    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -1.5804   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    1.2583    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    2.6530   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    1.4494   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    2.3982   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    2.0618    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    2.9804    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    3.2714   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390    0.1189    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -1.4049    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9560    0.7781   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9677   -0.6167    3.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6812    2.2455    2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478    3.1969    5.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1837    2.3970    5.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456   -2.2164   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016   -1.9534   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0061   -0.4545   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665   -0.4286   -2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4588   -0.3990   -3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -3.0254   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741   -3.7989   -3.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121   -2.2502   -4.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572   -3.4723   -4.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -1.8503   -5.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -1.1871   -3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -2.9926   -4.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  6
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 34 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 45 49  1  0
 23 50  1  0
 50 51  1  0
 51 52  2  0
 51  3  1  0
 49 30  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  6 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  6
  9 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  6
 11 66  1  0
 12 67  1  1
 13 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 16 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 18 77  1  0
 19 78  1  0
 20 79  1  6
 22 80  1  0
 22 81  1  0
 22 82  1  0
 23 83  1  1
 24 84  1  6
 25 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  1
 27 89  1  0
 28 90  1  1
 29 91  1  0
 29 92  1  0
 29 93  1  0
 32 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  6
 38100  1  0
 39101  1  0
 41102  1  0
 41103  1  0
 43104  1  1
 44105  1  0
 44106  1  0
 44107  1  0
 45108  1  6
 46109  1  1
 47110  1  0
 47111  1  0
 47112  1  0
 48113  1  0
 48114  1  0
 48115  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.290  -3.123   0.870  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.322  -2.512   1.686  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.419  -1.111   2.015  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.524  -0.907   2.728  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.220   0.169   3.341  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.114   0.353   4.811  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.007   0.990   2.567  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.210   0.859   1.141  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.757   1.046   1.024  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.530   1.597   0.065  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.908   2.758   0.462  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.905   0.769  -1.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.032   0.107  -1.874  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.958   1.234  -1.984  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.715   1.926  -1.767  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.653   3.315  -1.132  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.530   1.429  -2.138  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.135   0.244  -2.773  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.755  -0.919  -2.342  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.579  -1.467  -1.001  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.645  -2.361  -0.865  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.330  -3.678  -1.038  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.120  -0.811   0.196  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.045   0.223   0.086  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.269   0.830   1.462  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.274  -0.334  -0.470  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.962  -0.845  -1.728  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.228   0.818  -0.648  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.779   1.862  -1.606  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.618   0.384  -0.971  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.352   1.592  -1.119  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.261   2.442  -0.061  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.284  -0.311   0.205  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.769  -0.259  -0.127  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.456  -0.443   1.048  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.241   0.488   1.694  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.315   1.598   1.115  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.962   0.315   2.936  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.669   1.297   3.461  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.413   1.201   4.695  0.00  0.00           C+0
HETATM   41  N   UNK     0      10.135   2.333   5.170  0.00  0.00           N+0
HETATM   42  O   UNK     0       9.469   0.158   5.396  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.952  -1.176  -1.271  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.366  -0.939  -1.809  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.929  -0.995  -2.361  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.579  -2.296  -3.062  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.730  -2.957  -3.724  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.498  -2.057  -4.095  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.793  -0.336  -2.088  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.975  -0.574   1.296  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.314  -0.376   1.486  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.629   0.814   1.062  0.00  0.00           O+0
HETATM   53  H   UNK     0      -5.264  -2.578  -0.111  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.272  -3.093   1.344  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.928  -4.134   0.651  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.964  -1.967   2.960  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.242  -0.601   5.367  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.953   1.004   5.207  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.201   0.916   5.133  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.453   1.772   3.193  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.155  -0.228   0.787  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.016   2.014   1.549  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.287   0.185   1.429  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.916   1.236  -0.057  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.396   2.083  -0.525  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.318   3.180   1.228  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.512  -0.216  -0.567  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.509  -0.505  -2.607  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.585   0.979  -2.315  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.648  -0.493  -1.197  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.599   1.780  -2.772  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.688   0.302  -2.589  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.365   3.287  -0.089  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.516   3.932  -1.429  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.799   3.921  -1.598  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.724   2.221  -1.886  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.059   0.282  -3.906  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.516  -1.695  -3.183  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.747  -2.285  -1.211  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.577  -4.081  -0.327  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.235  -4.297  -0.954  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.976  -3.861  -2.104  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.491  -1.651   0.778  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.303   1.030  -0.572  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.665   0.941   2.021  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.611   1.863   1.253  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.086   0.310   1.961  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.720  -1.095   0.141  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.605  -1.580  -1.900  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.345   1.258   0.409  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.146   2.653  -1.137  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.139   1.449  -2.435  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.600   2.398  -2.129  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.594   2.062   0.920  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.317   2.980   0.080  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.008   3.271  -0.279  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.039   0.119   1.170  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.037  -1.405   0.249  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.956   0.778  -0.530  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.968  -0.617   3.499  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.681   2.245   2.906  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.648   3.197   5.537  0.00  0.00           H+0
HETATM  103  H   UNK     0      11.184   2.397   5.192  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.846  -2.216  -0.911  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.802  -1.953  -1.978  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.006  -0.455  -1.045  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.367  -0.429  -2.773  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.459  -0.399  -3.169  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.143  -3.025  -2.321  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.174  -3.799  -3.109  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.512  -2.250  -4.081  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.357  -3.472  -4.635  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.042  -1.850  -5.065  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.870  -1.187  -3.903  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.936  -2.993  -4.263  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5   56                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   57   58   59                                             
CONECT    7    5    8   60                                                  
CONECT    8    7    9   10   61                                             
CONECT    9    8   62   63   64                                             
CONECT   10    8   11   12   65                                             
CONECT   11   10   66                                                       
CONECT   12   10   13   14   67                                             
CONECT   13   12   68   69   70                                             
CONECT   14   12   15   71   72                                             
CONECT   15   14   16   17                                                  
CONECT   16   15   73   74   75                                             
CONECT   17   15   18   76                                                  
CONECT   18   17   19   77                                                  
CONECT   19   18   20   78                                                  
CONECT   20   19   21   23   79                                             
CONECT   21   20   22                                                       
CONECT   22   21   80   81   82                                             
CONECT   23   20   24   50   83                                             
CONECT   24   23   25   26   84                                             
CONECT   25   24   85   86   87                                             
CONECT   26   24   27   28   88                                             
CONECT   27   26   89                                                       
CONECT   28   26   29   30   90                                             
CONECT   29   28   91   92   93                                             
CONECT   30   28   31   33   49                                             
CONECT   31   30   32                                                       
CONECT   32   31   94   95   96                                             
CONECT   33   30   34   97   98                                             
CONECT   34   33   35   43   99                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39  100                                                  
CONECT   39   38   40  101                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40  102  103                                                  
CONECT   42   40                                                            
CONECT   43   34   44   45  104                                             
CONECT   44   43  105  106  107                                             
CONECT   45   43   46   49  108                                             
CONECT   46   45   47   48  109                                             
CONECT   47   46  110  111  112                                             
CONECT   48   46  113  114  115                                             
CONECT   49   45   30                                                       
CONECT   50   23   51                                                       
CONECT   51   50   52    3                                                  
CONECT   52   51                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    4                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   48                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  232    0
END

RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₆₃NO₁₁

Average Mass

733.9400 Da

Monoisotopic Mass

733.44011 Da

IUPAC Name

(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-(propan-2-yl)oxan-4-yl (2E)-3-carbamoylprop-2-enoate

Traditional Name

(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-2-methoxy-5-methyloxan-4-yl (2E)-3-carbamoylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C/C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(\C)/C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@]1(C[C@@H](OC(=O)\C=C\C(N)=O)[C@H](C)[C@H](O1)C(C)C)OC

InChI Identifier

InChI=1S/C40H63NO11/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H2,41,42)/b15-13-,17-16+,23-14-,24-19-,31-20+/t25-,26+,27-,28-,29-,30-,32+,35-,36+,37+,38+,40+/m0/s1

InChI Key

QALDSNALLKBQDG-FTZZAVAVSA-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	26933756

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	4.87	ALOGPS
logP	5.77	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.43	ChemAxon
pKa (Strongest Basic)	-0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	202.22 m³·mol⁻¹	ChemAxon
Polarizability	82.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Ding N, Jiang Y, Han L, Chen X, Ma J, Qu X, Mu Y, Liu J, Li L, Jiang C, Huang X: Bafilomycins and Odoriferous Sesquiterpenoids from Streptomyces albolongus Isolated from Elephas maximus Feces. J Nat Prod. 2016 Apr 22;79(4):799-805. doi: 10.1021/acs.jnatprod.5b00827. Epub 2016 Mar 2. [PubMed:26933756 ]

Showing NP-Card for 19-methoxybafilomycin C1 amide (NP0015239)

MOL for NP0015239 (19-methoxybafilomycin C1 amide)

3D MOL for NP0015239 (19-methoxybafilomycin C1 amide)

3D SDF for NP0015239 (19-methoxybafilomycin C1 amide)

3D-SDF for NP0015239 (19-methoxybafilomycin C1 amide)

PDB for NP0015239 (19-methoxybafilomycin C1 amide)

3D PDB for NP0015239 (19-methoxybafilomycin C1 amide)

SMILES for NP0015239 (19-methoxybafilomycin C1 amide)

INCHI for NP0015239 (19-methoxybafilomycin C1 amide)

Structure for NP0015239 (19-methoxybafilomycin C1 amide)

3D Structure for NP0015239 (19-methoxybafilomycin C1 amide)