NP-MRD: Showing NP-Card for 6,8,15,21,23,27,28-heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione (NP0214388)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 13:40:19 UTC

Updated at

2022-09-05 13:40:20 UTC

NP-MRD ID

NP0214388

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,8,15,21,23,27,28-heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione

Description

6,8,15,21,23,27,28-Heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]Triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). 6,8,15,21,23,27,28-Heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]Triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201506252D          

 47 50  0  0  0  0            999 V2000
    6.7108   -1.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214   -1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547   -1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    0.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261    1.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075    2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    2.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    4.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832    4.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    5.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407    4.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3268    4.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151    3.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5410    3.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255    3.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7924    2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193    2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4023    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1650    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9779   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6136   -0.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515   -1.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1816    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9970    2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436    3.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3824    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741    5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649    5.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    5.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    5.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    5.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    4.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    4.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    3.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    3.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 19 38  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -0.3545    5.8826   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    4.5685   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    3.8614    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    2.5128    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    2.0331    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    2.5438    1.0258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4829    4.0415    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029    1.9535    0.4672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6886    2.8129    0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422    0.6311    1.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1676    0.5892    1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -0.4611    0.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2072   -0.4439   -0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -1.7867    0.6045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5728   -2.7717    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -2.2933    0.2902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1074   -1.5002    0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -2.3277    0.9119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2799   -3.5227    1.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -2.6890   -0.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6937   -3.6651   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -3.6593   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -4.7638   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -2.7639   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -3.2927   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -1.3691    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.2121    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -2.3127    2.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -0.0304    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942    0.0955    3.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    1.1300    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    2.2605    2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    0.9754    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -0.2467   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -0.1441   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -1.0366   -2.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    1.1469   -2.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    2.3416   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    3.5991   -2.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    4.1974   -2.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    4.4442   -3.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747    2.2704   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    3.2549    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719   -3.4801   -1.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2433   -3.7562   -2.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590   -2.6896   -1.1142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7354   -1.6173   -2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    6.3409    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    6.6324   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    5.7456   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    4.4012    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    1.7874    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    1.1733   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    2.2163    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    4.2716    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    4.4038    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    4.5644    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249    1.8028   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860    2.9930    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    0.3287    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524    0.7893    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380    1.3252    2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -0.4267    2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -0.1530   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882    0.3720   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -1.7270    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275   -3.8132    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893   -2.5114    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962   -2.6240   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -3.2779    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -1.8345    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -3.4312    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -1.8214   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -4.5123    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -5.7132   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -4.9892   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -4.4335   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -3.2619    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066    0.1231    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466    1.0744    3.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -0.6908    4.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    3.1545    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    0.9049   -3.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    4.2247   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -4.4221   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -4.7195   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479   -3.4031   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -1.3860   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862   -0.7562   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -2.0317   -2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
 47 46  1  0
 46 44  1  0
 44 45  1  0
 44 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  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
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 38 42  1  0
 42 43  2  0
 42 33  1  0
 33 31  2  0
 31 32  1  0
 31 29  1  0
 29 30  1  0
 29 27  2  0
 27 28  1  0
 16 46  1  0
 18 20  1  0
 27 26  1  0
 33 34  1  0
 47 88  1  0
 47 89  1  0
 47 90  1  0
 46 87  1  6
 44 85  1  1
 45 86  1  0
 20 73  1  6
 21 74  1  0
 23 75  1  0
 23 76  1  0
 23 77  1  0
 37 83  1  0
 39 84  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  6 54  1  1
  7 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  6
  9 59  1  0
 10 60  1  1
 11 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  6
 13 65  1  0
 14 66  1  1
 15 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  1
 18 71  1  1
 19 72  1  0
 32 82  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 28 78  1  0
M  END


  Mrv1533004201506252D          

 47 50  0  0  0  0            999 V2000
    6.7108   -1.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214   -1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547   -1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    0.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261    1.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075    2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    2.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    4.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832    4.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    5.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407    4.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3268    4.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151    3.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5410    3.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255    3.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7924    2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193    2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4023    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1650    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9779   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6136   -0.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515   -1.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1816    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9970    2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436    3.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3824    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741    5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649    5.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    5.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    5.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    5.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    4.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    4.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    3.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    3.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 19 38  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0214388

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(O)C2C=C(C)C(=O)C3=C4C(=O)C=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C1OC2O)C(=O)C4=C(O)C(C)=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)

> <INCHI_KEY>
NCODPHFFVLKXKM-UHFFFAOYSA-N

> <FORMULA>
C35H43NO11

> <MOLECULAR_WEIGHT>
653.725

> <EXACT_MASS>
653.283611209

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.29494248799192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
3.083881270333334

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7744335441051025

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.637739608323176

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9855714062022223

> <JCHEM_POLAR_SURFACE_AREA>
210.91999999999996

> <JCHEM_REFRACTIVITY>
176.6202000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      12.527  -3.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.173  -2.197   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.556  -2.322   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.965  -1.957   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.612  -1.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.496  -0.093   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.277  -1.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.713   1.263   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.295   0.663   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       5.275   2.796   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.634   4.351   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.163   4.091   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.227   5.248   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.729   4.907   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.759   6.779   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.768   8.053   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.422   8.329   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.180   9.849   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.023   8.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.677   8.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.961   7.134   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.076   5.864   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.554   6.098   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.546   4.367   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.089   4.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.024   2.405   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.551   2.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.672   0.821   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.108   0.266   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.892  -0.544   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.079  -1.526   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.669  -1.589   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.469  -2.905   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.139   5.253   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.661   5.019   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.508   6.728   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.514   7.894   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.085  10.111   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.148   9.487   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.085  10.709   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.601   9.713   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.027  11.142   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.663   8.511   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.141   8.746   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.207   7.047   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.183   5.860   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.677   6.182   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   46                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   45                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    2   33                                                  
CONECT   33   32                                                            
CONECT   34   25   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   21   37                                                  
CONECT   37   36                                                            
CONECT   38   19                                                            
CONECT   39   16   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   15   46                                                  
CONECT   46   45   11   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₃NO₁₁

Average Mass

653.7250 Da

Monoisotopic Mass

653.28361 Da

IUPAC Name

6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone

Traditional Name

6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone

CAS Registry Number

Not Available

SMILES

CC1C(O)C2C=C(C)C(=O)C3=C4C(=O)C=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C1OC2O)C(=O)C4=C(O)C(C)=C3O

InChI Identifier

InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)

InChI Key

NCODPHFFVLKXKM-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Quinone
Aryl ketone
Phenol
Oxane
Vinylogous acid
Cyclic carboximidic acid
Hemiacetal
Ketone
Secondary alcohol
Oxacycle
Polyol
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
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	2.14	ALOGPS
logP	3.08	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	5.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	210.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	176.62 m³·mol⁻¹	ChemAxon
Polarizability	66.29 Å³	ChemAxon
Number of Rings	4	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

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

25203787

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,8,15,21,23,27,28-heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione (NP0214388)

MOL for NP0214388 (6,8,15,21,23,27,28-heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione)

3D MOL for NP0214388 (6,8,15,21,23,27,28-heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione)

3D SDF for NP0214388 (6,8,15,21,23,27,28-heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione)

3D-SDF for NP0214388 (6,8,15,21,23,27,28-heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione)

PDB for NP0214388 (6,8,15,21,23,27,28-heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione)

3D PDB for NP0214388 (6,8,15,21,23,27,28-heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione)

SMILES for NP0214388 (6,8,15,21,23,27,28-heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione)

INCHI for NP0214388 (6,8,15,21,23,27,28-heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione)

Structure for NP0214388 (6,8,15,21,23,27,28-heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione)

3D Structure for NP0214388 (6,8,15,21,23,27,28-heptahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5(10),6,8,12,14,16,18-octaene-4,11,30-trione)