NP-MRD: Showing NP-Card for Bu 3608FA1 (NP0061590)

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Record Information

Version

2.0

Created at

2022-04-28 06:21:19 UTC

Updated at

2022-04-28 06:21:19 UTC

NP-MRD ID

NP0061590

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bu 3608FA1

Description

(2R)-3-hydroxy-2-({hydroxy[(10R,11R)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]Docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl]methylidene}amino)propanoic acid belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Bu 3608FA1 is found in Actinomadura hibisca and Actinomadura hibisca A2493 (ATCC 53815). Based on a literature review very few articles have been published on (2R)-3-hydroxy-2-({hydroxy[(10R,11R)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]Docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl]methylidene}amino)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208212D          

 61 67  0  0  1  0            999 V2000
    6.4611    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    1.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -1.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    1.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9034   -1.4180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1016   -2.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -1.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.5621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1200   -3.1341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3182   -3.9350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1108   -4.1638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7053   -3.5917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5071   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -3.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -4.9646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -5.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -4.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -5.3078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6726   -5.8799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4745   -6.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3182   -6.9095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9126   -6.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -7.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -7.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -5.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -2.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    1.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    2.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    3.0439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0782    3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    4.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    4.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2629   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    1.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    2.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 20 23  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 27 31  1  6  0  0  0
 31 32  1  0  0  0  0
 26 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  1  0  0  0
 36 41  1  1  0  0  0
 35 42  1  1  0  0  0
 25 43  1  1  0  0  0
 19 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 52 56  1  0  0  0  0
 56 57  1  0  0  0  0
 45 58  1  0  0  0  0
  3 59  1  0  0  0  0
  1 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
    6.7026   -0.5828   -2.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846    0.0380   -1.6211 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    0.3008   -1.2833 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4265   -0.9959   -1.1955 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7055   -1.3330   -2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.9550   -0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    0.2643   -0.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5697   -0.0244    0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -0.1898   -0.4460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5790    0.8113    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143    2.0450    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    3.0649    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    4.3586    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    2.9008    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    4.1106    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    5.1369    1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004    4.4807    0.3340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913    5.8495    0.5989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3126    5.9519    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3548    5.6948   -1.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    6.7661   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    6.3125   -1.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    8.0878   -0.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    1.6278    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    1.5425    0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    0.6183   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -0.7494   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -1.7488   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -3.0618   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -3.3358   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -2.3382   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   -1.0118   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618   -0.1022   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135   -2.6661   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073   -1.8236   -0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011   -4.0801   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3630   -4.3644   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7453   -5.6835   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1206   -5.9733   -1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5348   -7.3148   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8294   -6.6733   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351   -6.4033   -1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484   -7.4256   -1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772   -5.0880   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -4.7510   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -5.5937   -1.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -1.5538   -0.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6683   -2.5104   -0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    1.3423    0.3554 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3226    2.6411   -0.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    1.0989   -0.0484 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8000    0.6314    1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    1.6000    1.4982 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1262    2.0787    2.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848    1.2048    3.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426   -0.1478    3.4528 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7122   -1.0075    3.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -0.1965    2.5768 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7728   -1.2783    1.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0432    1.0546    1.7457 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7517    0.8342    0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621   -1.5859   -2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983   -0.6377   -3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1517    0.0391   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124   -0.6261   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    0.8660   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764   -1.7910   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -0.6173   -3.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -2.3797   -2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -1.3609   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    0.3406   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -0.0585   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    2.1811    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    4.2431    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    4.6393    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    5.1905    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315    3.8951   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    6.2115    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6640    6.9898    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0140    6.3099   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    8.7505    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8345    2.1842    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -3.8234   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395   -0.0847   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0807   -3.5827   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6275   -7.3770   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9703   -7.9573   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2798   -7.5736   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1003   -7.7092   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60104  1  1
 61105  1  0
M  END


  Mrv1652304282208212D          

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 37 38  1  0  0  0  0
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 56 57  1  0  0  0  0
 45 58  1  0  0  0  0
  3 59  1  0  0  0  0
  1 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061590

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](O)C3=CC4=C(C(O)=C3C3=C2C=C(C)C(C(=O)N[C@H](CO)C(O)=O)=C3O)C(=O)C2=CC(OC)=CC(O)=C2C4=O)[C@H](O)[C@H]1O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N2O19/c1-11-5-17-24(31(50)21(11)37(54)42-18(9-43)38(55)56)23-15(8-16-25(32(23)51)28(47)14-6-13(57-4)7-19(44)22(14)27(16)46)29(48)35(17)60-40-34(53)36(26(41-3)12(2)59-40)61-39-33(52)30(49)20(45)10-58-39/h5-8,12,18,20,26,29-30,33-36,39-41,43-45,48-53H,9-10H2,1-4H3,(H,42,54)(H,55,56)/t12-,18+,20+,26-,29+,30+,33+,34+,35+,36-,39+,40-/m0/s1

> <INCHI_KEY>
SFXVRNRSRKABOY-VJPRYNFFSA-N

> <FORMULA>
C40H44N2O19

> <MOLECULAR_WEIGHT>
856.787

> <EXACT_MASS>
856.253827205

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
83.69417790938272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-hydroxy-2-{[(10R,11R)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaen-6-yl]formamido}propanoic acid

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-1.567002388981527

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.006009381524984

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6495971716068105

> <JCHEM_PKA_STRONGEST_BASIC>
8.996669226621616

> <JCHEM_POLAR_SURFACE_AREA>
340.7900000000001

> <JCHEM_REFRACTIVITY>
204.5873000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-hydroxy-2-{[(10R,11R)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaen-6-yl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      12.061   1.838   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.431   0.343   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.321  -0.725   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.841  -0.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.471   1.197   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.581   2.265   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.992   1.624   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.622   3.119   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.882   0.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.252  -0.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.732  -1.366   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.101  -2.861   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.142  -2.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.663  -1.579   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.293  -0.084   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.403   0.984   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.033   2.478   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.813   0.343   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.704  -0.725   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.073  -2.220   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.553  -2.647   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.923  -4.142   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.964  -3.288   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334  -4.783   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.224  -5.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.594  -7.345   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.073  -7.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.183  -6.705   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.813  -5.210   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.663  -7.132   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.443  -9.267   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.923  -9.694   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.516  -8.413   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.146  -9.908   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.256 -10.976   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.886 -12.471   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.594 -12.898   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.704 -11.830   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334 -10.335   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.964 -14.393   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.995 -13.538   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.735 -10.549   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.256  -5.423   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.224  -0.298   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.146   1.197   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.964   2.265   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.443   1.838   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.553   2.906   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.594   3.760   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.704   4.828   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0      -0.886   4.187   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      -1.256   5.682   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.146   6.750   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.516   8.245   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.334   6.323   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.735   6.109   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -3.105   7.604   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.625   1.624   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      11.691  -2.220   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.170   2.906   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      12.800   4.401   0.000  0.00  0.00           C+0
CONECT    1    2    6   60                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   59                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15    9   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   47                                                  
CONECT   19   18   20   44                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   14   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   43                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31                                                            
CONECT   33   26   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   25                                                            
CONECT   44   19   45                                                       
CONECT   45   44   46   58                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   18   48                                                  
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   56                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   52   57                                                       
CONECT   57   56                                                            
CONECT   58   45                                                            
CONECT   59    3                                                            
CONECT   60    1   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  134    0
END

View in JSmol

Synonyms

Value	Source
(2R)-3-Hydroxy-2-({hydroxy[(10R,11R)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0,.0,.0,]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl]methylidene}amino)propanoate	Generator

Chemical Formula

C₄₀H₄₄N₂O₁₉

Average Mass

856.7870 Da

Monoisotopic Mass

856.25383 Da

IUPAC Name

(2R)-3-hydroxy-2-{[(10R,11R)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaen-6-yl]formamido}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](O)C3=CC4=C(C(O)=C3C3=C2C=C(C)C(C(=O)N[C@H](CO)C(O)=O)=C3O)C(=O)C2=CC(OC)=CC(O)=C2C4=O)[C@H](O)[C@H]1O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C40H44N2O19/c1-11-5-17-24(31(50)21(11)37(54)42-18(9-43)38(55)56)23-15(8-16-25(32(23)51)28(47)14-6-13(57-4)7-19(44)22(14)27(16)46)29(48)35(17)60-40-34(53)36(26(41-3)12(2)59-40)61-39-33(52)30(49)20(45)10-58-39/h5-8,12,18,20,26,29-30,33-36,39-41,43-45,48-53H,9-10H2,1-4H3,(H,42,54)(H,55,56)/t12-,18+,20+,26-,29+,30+,33+,34+,35+,36-,39+,40-/m0/s1

InChI Key

SFXVRNRSRKABOY-VJPRYNFFSA-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
Actinomadura hibisca	LOTUS Database	35616633
Actinomadura hibisca A2493 (ATCC 53815)	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
Aminoglycoside core
1,4-anthraquinone
9,10-anthraquinone
Phenanthrene
Anthracene
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Serine or derivatives
O-glycosyl compound
1-naphthol
Glycosyl compound
Disaccharide
Alpha-amino acid or derivatives
Aryl ketone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Amino saccharide
Beta-hydroxy acid
Alkyl aryl ether
Oxane
Hydroxy acid
Vinylogous acid
Amino acid
Secondary alcohol
Ketone
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Ether
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.32	ALOGPS
logP	-1.6	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	340.79 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	204.59 m³·mol⁻¹	ChemAxon
Polarizability	83.69 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163036144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bu 3608FA1 (NP0061590)

MOL for NP0061590 (Bu 3608FA1)

3D MOL for NP0061590 (Bu 3608FA1)

3D SDF for NP0061590 (Bu 3608FA1)

3D-SDF for NP0061590 (Bu 3608FA1)

PDB for NP0061590 (Bu 3608FA1)

3D PDB for NP0061590 (Bu 3608FA1)

SMILES for NP0061590 (Bu 3608FA1)

INCHI for NP0061590 (Bu 3608FA1)

Structure for NP0061590 (Bu 3608FA1)

3D Structure for NP0061590 (Bu 3608FA1)