Np mrd loader

Showing NP-Card for Leucomycin A1 (NP0021809)

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Record Information
Version2.0
Created at2021-01-06 07:04:17 UTC
Updated at2021-07-15 17:37:21 UTC
NP-MRD IDNP0021809
Secondary Accession NumbersNone
Natural Product Identification
Common NameLeucomycin A1
Provided ByNPAtlasNPAtlas Logo
Description Leucomycin A1 is found in Streptomyces kitasatoensis. It was first documented in 1967 (PMID: 6075495). Based on a literature review very few articles have been published on (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021809 (Leucomycin A1)


  Mrv1652307042108013D          

122124  0  0  0  0            999 V2000
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   -4.8813   -0.8846   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -0.4261   -1.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0050   -1.1362   -0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0571   -0.3542   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -0.8318   -0.3730 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7873    0.8086    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -0.4197    0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9916   -1.4969    0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -1.0206    0.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6458   -1.6392    1.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0637   -1.2836    2.2045 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0203   -0.1982    3.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -2.4196    2.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1658   -0.7213    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8237    0.5117    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891    1.4936    0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2948    0.6139    1.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7508    2.0545    1.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0021809 (Leucomycin A1)

     RDKit          3D

122124  0  0  0  0  0  0  0  0999 V2000
   -4.9696   -1.4650   -3.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -0.8846   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -0.4261   -1.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0050   -1.1362   -0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0571   -0.3542   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -0.8318   -0.3730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1411   -1.1256    0.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.5655    1.1345 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7873    0.8086    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -0.4197    0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9916   -1.4969    0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -1.0206    0.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6458   -1.6392    1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0203   -0.1982    3.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -2.4196    2.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855   -0.8387    0.9516 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1658   -0.7213    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8237    0.5117    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891    1.4936    0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2948    0.6139    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7508    2.0545    1.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4035    2.5232   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1121    2.8930    2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -1.7515   -0.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3770   -1.6350   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8335   -4.7533    1.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7478   -0.5005    1.8895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4349    0.7786    1.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8704   -0.5235    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2463    0.8218    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8505    1.8645    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0387    3.0054   -1.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021809 (Leucomycin A1)


  Mrv1652307042108013D          

122124  0  0  0  0            999 V2000
   -4.9696   -1.4650   -3.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -0.8846   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -0.4261   -1.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0050   -1.1362   -0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0571   -0.3542   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -0.8318   -0.3730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1411   -1.1256    0.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.5655    1.1345 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7873    0.8086    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -0.4197    0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9916   -1.4969    0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -1.0206    0.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6458   -1.6392    1.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0637   -1.2836    2.2045 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0203   -0.1982    3.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -2.4196    2.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855   -0.8387    0.9516 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1658   -0.7213    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8237    0.5117    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891    1.4936    0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2948    0.6139    1.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7508    2.0545    1.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4035    2.5232   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1121    2.8930    2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -1.7515   -0.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3770   -1.6350   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -1.5193   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487   -0.5929   -1.2786 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2434   -0.1978   -2.3749 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.6119    1.1610   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -0.7671   -3.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    0.1108   -1.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3747    0.2031   -2.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -1.8257    0.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2148   -3.1017    0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0501   -3.8915    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335   -4.7533    1.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -1.0539    1.4038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5342   -1.2898    2.1056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2307   -1.2737    3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478   -0.5005    1.8895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4349    0.7786    1.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7730   -1.0926    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8704   -0.5235    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2463    0.8218    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8505    1.8645    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0078    1.8804   -1.0169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0387    3.0054   -1.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6805    3.6838    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846    2.8424   -2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941    2.2497   -3.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9288    1.9117   -4.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    1.8673   -3.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6578    1.0702   -1.7621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7681    1.2898   -0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493   -2.3322   -3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992   -0.8135   -4.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9657   -1.9467   -3.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -0.6226   -2.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -1.9902   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   -1.7802   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472   -1.1750    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    0.8454    2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    1.5423    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    1.1255    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    0.5437    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    0.0737    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -2.7567    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300   -1.3150    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314    0.8030    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7888   -0.3119    4.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288   -0.1276    3.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794   -3.0063    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3838    0.1779    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6341    0.2768    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7869    0.0088    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8722    2.0470    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9101    3.5109   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3062    2.6079   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7645    1.7406   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6431    2.2423    2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3463    3.5551    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8707    3.5282    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380   -2.8295    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513   -0.6055   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518   -2.3871   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145   -1.8273   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -1.6895   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    1.7957   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    1.2273   -2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    1.6069   -3.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -1.4532   -4.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -0.0213   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -1.4489   -3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    1.0787   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    1.0856   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192   -2.2212   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918   -2.8062    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -3.7331   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -3.7460    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    0.0504    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -1.2835    2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438   -2.3678    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817   -1.5529    3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133   -1.9698    4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4270   -0.2490    4.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2384   -0.3760    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4985    1.4575    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6494   -2.1502    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5899   -1.1826   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9679    1.0503    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2182    2.8508    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7620    1.8885   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4658    0.9370   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6846    3.8305   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225    3.4613    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8361    4.7806    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3235    3.3191    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    1.2668   -3.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    2.8032   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    1.4715   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    0.4455   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
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 32  6  1  0  0  0  0
 27 12  1  0  0  0  0
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 55122  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])=O)O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C2([H])[H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/b12-11-,15-13-/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1

> <INCHI_KEY>
IEMDOFXTVAPVLX-MXRVGUJESA-N

> <FORMULA>
C40H67NO14

> <MOLECULAR_WEIGHT>
785.969

> <EXACT_MASS>
785.456155841

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.22622899760907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.775250714333335

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.565029040517025

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.679312123677043

> <JCHEM_PKA_STRONGEST_BASIC>
7.8952276791478315

> <JCHEM_POLAR_SURFACE_AREA>
199.98

> <JCHEM_REFRACTIVITY>
201.88200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021809 (Leucomycin A1)

     RDKit          3D

122124  0  0  0  0  0  0  0  0999 V2000
   -4.9696   -1.4650   -3.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -0.8846   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -0.4261   -1.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0050   -1.1362   -0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0571   -0.3542   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -0.8318   -0.3730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1411   -1.1256    0.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.5655    1.1345 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7873    0.8086    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -0.4197    0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9916   -1.4969    0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -1.0206    0.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6458   -1.6392    1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637   -1.2836    2.2045 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0203   -0.1982    3.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -2.4196    2.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855   -0.8387    0.9516 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1658   -0.7213    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8237    0.5117    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891    1.4936    0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2948    0.6139    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7508    2.0545    1.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4035    2.5232   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1121    2.8930    2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -1.7515   -0.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3770   -1.6350   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -1.5193   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487   -0.5929   -1.2786 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2434   -0.1978   -2.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119    1.1610   -2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -0.7671   -3.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    0.1108   -1.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3747    0.2031   -2.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -1.8257    0.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2148   -3.1017    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -3.8915    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335   -4.7533    1.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -1.0539    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342   -1.2898    2.1056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2307   -1.2737    3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0021809 (Leucomycin A1)

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      -4.970  -1.465  -3.514  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.881  -0.885  -2.258  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.603  -0.426  -1.956  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.005  -1.136  -0.785  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.057  -0.354  -0.189  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.758  -0.832  -0.373  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.141  -1.126   0.799  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.039  -0.566   1.135  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.787   0.809   1.739  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.082  -0.420   0.064  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.992  -1.497   0.198  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.290  -1.021   0.483  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.646  -1.639   1.820  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.064  -1.284   2.204  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.020  -0.198   3.233  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.652  -2.420   2.760  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.785  -0.839   0.952  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.166  -0.721   1.136  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.824   0.512   1.032  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.089   1.494   0.764  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.295   0.614   1.232  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.751   2.054   1.058  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.403   2.523  -0.339  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.112   2.893   2.128  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.395  -1.752  -0.167  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.377  -1.635  -1.305  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.095  -1.519  -0.539  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.449  -0.593  -1.279  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.243  -0.198  -2.375  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.612   1.161  -2.489  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.808  -0.767  -3.610  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.086   0.111  -1.194  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.375   0.203  -2.509  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.966  -1.826   0.156  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.215  -3.102   0.603  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.050  -3.892   1.520  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.833  -4.753   1.137  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.279  -1.054   1.404  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.534  -1.290   2.106  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.231  -1.274   3.623  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.748  -0.500   1.890  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.435   0.779   1.527  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.773  -1.093   1.018  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.870  -0.524   0.578  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.246   0.822   0.888  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.851   1.865   0.171  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.008   1.880  -1.017  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.039   3.005  -1.177  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.681   3.684   0.155  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.985   2.842  -2.008  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.394   2.250  -3.019  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.929   1.912  -4.130  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.914   1.867  -3.003  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.658   1.070  -1.762  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.768   1.290  -0.947  0.00  0.00           O+0
HETATM   56  H   UNK     0      -4.249  -2.332  -3.538  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.699  -0.814  -4.355  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.966  -1.947  -3.651  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.986  -0.623  -2.843  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.412  -1.990  -1.262  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.772  -1.780  -0.977  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.547  -1.175   1.976  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.113   0.845   2.823  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.440   1.542   1.240  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.266   1.125   1.642  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.619   0.544   0.203  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.335   0.074   0.553  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.544  -2.757   1.755  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.930  -1.315   2.601  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.231   0.803   2.753  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.789  -0.312   4.022  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.029  -0.128   3.757  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.079  -3.006   2.100  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.384   0.178   0.723  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.634   0.277   2.223  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.787   0.009   0.454  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.872   2.047   1.141  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.910   3.511  -0.341  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.306   2.608  -0.971  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.765   1.741  -0.844  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.643   2.242   2.922  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.346   3.555   1.675  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.871   3.528   2.587  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.438  -2.829   0.171  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.351  -0.606  -1.725  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.152  -2.387  -2.101  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.415  -1.827  -0.964  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.203  -1.690  -1.375  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.307   1.796  -1.631  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.727   1.227  -2.535  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.271   1.607  -3.466  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.584  -1.453  -4.055  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.487  -0.021  -4.378  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.924  -1.449  -3.464  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.140   1.079  -0.697  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.785   1.086  -2.640  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.819  -2.221  -0.397  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.292  -2.806   1.168  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.987  -3.733  -0.280  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.013  -3.746   2.615  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.140   0.050   1.311  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.430  -1.284   2.142  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.844  -2.368   1.924  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.182  -1.553   3.800  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.913  -1.970   4.104  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.427  -0.249   4.013  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.238  -0.376   2.937  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.498   1.458   2.244  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.649  -2.150   0.654  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.590  -1.183  -0.030  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.968   1.050   1.730  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.218   2.851   0.531  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.762   1.889  -1.893  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.466   0.937  -1.211  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.685   3.830  -1.672  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.622   3.461   0.358  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.836   4.781   0.129  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.324   3.319   0.985  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.683   1.267  -3.877  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.309   2.803  -2.946  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.729   1.472  -1.328  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.280   0.446  -0.835  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   54   59                                             
CONECT    4    3    5   34   60                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   32   61                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   62                                             
CONECT    9    8   63   64   65                                             
CONECT   10    8   11   28   66                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   27   67                                             
CONECT   13   12   14   68   69                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   70   71   72                                             
CONECT   16   14   73                                                       
CONECT   17   14   18   25   74                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   75   76                                             
CONECT   22   21   23   24   77                                             
CONECT   23   22   78   79   80                                             
CONECT   24   22   81   82   83                                             
CONECT   25   17   26   27   84                                             
CONECT   26   25   85   86   87                                             
CONECT   27   25   12                                                       
CONECT   28   10   29   32   88                                             
CONECT   29   28   30   31                                                  
CONECT   30   29   89   90   91                                             
CONECT   31   29   92   93   94                                             
CONECT   32   28   33    6   95                                             
CONECT   33   32   96                                                       
CONECT   34    4   35   38   97                                             
CONECT   35   34   36   98   99                                             
CONECT   36   35   37  100                                                  
CONECT   37   36                                                            
CONECT   38   34   39  101  102                                             
CONECT   39   38   40   41  103                                             
CONECT   40   39  104  105  106                                             
CONECT   41   39   42   43  107                                             
CONECT   42   41  108                                                       
CONECT   43   41   44  109                                                  
CONECT   44   43   45  110                                                  
CONECT   45   44   46  111                                                  
CONECT   46   45   47  112                                                  
CONECT   47   46   48  113  114                                             
CONECT   48   47   49   50  115                                             
CONECT   49   48  116  117  118                                             
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54  119  120                                             
CONECT   54   53   55    3  121                                             
CONECT   55   54  122                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    6                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   28                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   40                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   53                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  248    0
END
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3D PDB for NP0021809 (Leucomycin A1)

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SMILES for NP0021809 (Leucomycin A1)
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])=O)O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C2([H])[H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0021809 (Leucomycin A1)
InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/b12-11-,15-13-/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoic acidGenerator
Chemical FormulaC40H67NO14
Average Mass785.9690 Da
Monoisotopic Mass785.45616 Da
IUPAC Name(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate
Traditional Name(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate
CAS Registry NumberNot Available
SMILES
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C/C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C
InChI Identifier
InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/b12-11-,15-13-/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1
InChI KeyIEMDOFXTVAPVLX-MXRVGUJESA-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 kitasatoensisNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP2.72ALOGPS
logP2.78ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.68ChemAxon
pKa (Strongest Basic)7.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area199.98 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity201.88 m³·mol⁻¹ChemAxon
Polarizability85.23 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA014226  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID52083217  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102122989  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hata T, Omura S, Katagiri M, Ogura H, Naya K, Abe J: Structure of leucomycin A. Chem Pharm Bull (Tokyo). 1967 Mar;15(3):358-9. doi: 10.1248/cpb.15.358. [PubMed:6075495  ] 
  2. Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398  ] 
  3. Authors unspecified: Ozanimod. 2012. [PubMed:34383397  ] 
  4. Authors unspecified: Ponesimod. 2012. [PubMed:34383396  ] 
  5. Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147  ] 
  6. Rossouw HM, Nagel SE, Pillay TS: Comparability of 11 different equations for estimating LDL cholesterol on different analysers. Clin Chem Lab Med. 2021 Aug 11. pii: cclm-2021-0747. doi: 10.1515/cclm-2021-0747. [PubMed:34384146  ] 
  7. Winkel P, Hilden J, Jakobsen JC, Lindschou J, Jensen GB, Kjoller E, Sajadieh A, Kastrup J, Kolmos HJ, Larsson A, Arnlov J, Bjerre M, Gluud C: A screening method to spot biomarkers that may warn of serious events in a chronic disease - illustrated by cardiological CLARICOR trial data. Clin Chem Lab Med. 2021 Aug 12. pii: cclm-2021-0333. doi: 10.1515/cclm-2021-0333. [PubMed:34384145  ] 
  8. Lombardi Y, Hiesse C, Ridel C, Touzot M: From combined heart-kidney to kidney transplantation program: what nephrologists should know about dilated cardiomyopathy. Transpl Int. 2021 Aug;34(8):1573-1575. doi: 10.1111/tri.13948. [PubMed:34384144  ] 
  9. Kennedy LJ, Cukier S, Khoury L, Steeves D: 'You drink at home so they can go to work safely': A case study exploring alcohol marketing during the COVID-19 pandemic. Drug Alcohol Rev. 2021 Aug 12. doi: 10.1111/dar.13374. [PubMed:34384143  ]