NP-MRD: Showing NP-Card for 2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate (NP0286022)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 14:25:49 UTC

Updated at

2022-09-09 14:25:50 UTC

NP-MRD ID

NP0286022

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate

Description

2,3,4,5-Tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]Tetradecane]-1'(10'),2',11',13'-tetraene-6'-carboxylate belongs to the class of organic compounds known as pyrimidodiazepines. Pyrimidodiazepines are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers. 2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate is found in Babylonia japonica. 2,3,4,5-Tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]Tetradecane]-1'(10'),2',11',13'-tetraene-6'-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515362D          

 51 57  0  0  0  0            999 V2000
    1.2639   -3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -2.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -2.9459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314   -3.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726   -3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -4.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -4.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -4.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -5.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -5.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -6.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -6.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -7.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -8.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -8.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793   -9.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -8.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -8.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -7.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -7.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877   -7.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -8.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -9.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256   -8.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -9.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -7.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704   -7.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696   -7.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325   -6.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -4.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -4.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -5.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -4.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -3.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -2.0466    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4626   -2.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -3.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -3.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044   -2.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -2.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -1.6079    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 11 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 35 45  1  0  0  0  0
 39 45  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

     RDKit          3D

 85 91  0  0  0  0  0  0  0  0999 V2000
   -4.5996   -0.9011    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -0.2324    0.2797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6925    0.2094   -0.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    0.8818    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325    2.0389    1.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    3.1688    1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    3.2120    2.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    4.3627    2.8147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    5.5280    2.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    6.6426    2.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    5.5136    1.8132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    4.3655    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    4.3101    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    2.0621    2.7479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    0.6597    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    0.4306    1.1384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6656   -1.0319    0.7919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3871   -1.6226    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -2.6066    1.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -1.2230   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -1.8809   -0.9337 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8599   -1.0480   -0.9495 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9388   -0.2169    0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    1.1370   -0.2498 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4076    1.4438    0.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    2.7779    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    3.1733    1.5494 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2131    4.3866    2.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    3.1848    1.0660 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1831    4.3135    0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316    1.9264    0.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1547    2.3157   -0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -2.0267   -0.9963 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5350   -2.2799    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -3.3433   -1.6235 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8313   -3.9523   -2.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -3.1069   -2.7963 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3501   -2.2280   -3.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -2.5652   -2.2989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5613   -3.6440   -2.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -1.0767   -0.3052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2264   -0.4054   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    0.7671   -1.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -1.3401   -2.5729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -2.5742   -2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -3.7372   -2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -4.8082   -2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -6.4532   -2.9466 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618   -4.6702   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858   -3.4970   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -2.4265   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3357   -1.6289    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -1.3307    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2367   -0.0922    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8749   -0.4887   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    4.3627    3.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663    6.4127    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    2.3288    3.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    0.4123    3.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    0.0621    2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    0.9563    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758   -1.5555    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -2.7146   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.4254   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    1.1796   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    3.3739   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    2.9017    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    2.3427    2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    4.7901    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    3.3203    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.9836    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    1.3094    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    3.1874   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -1.5884   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -1.7426    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -4.0467   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964   -3.6782   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -4.0706   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819   -2.7363   -4.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -1.8111   -2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -4.0092   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.1456   -3.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -3.8017   -3.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627   -5.5424   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -3.4280    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 39  1  0
 39 40  1  0
 39 37  1  0
 37 38  1  0
 37 35  1  0
 35 36  1  0
 35 33  1  0
 33 34  1  0
 33 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 17 41  1  0
 41 42  1  6
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 50 51  2  0
 41  2  1  0
 51 41  1  0
 16  4  1  0
 22 21  1  0
 31 24  1  0
 51 45  1  0
 12  6  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  8 56  1  0
 11 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  6
 17 62  1  1
 21 63  1  1
 39 80  1  6
 40 81  1  0
 37 78  1  6
 38 79  1  0
 35 76  1  1
 36 77  1  0
 33 74  1  6
 34 75  1  0
 22 64  1  6
 24 65  1  6
 26 66  1  0
 26 67  1  0
 27 68  1  1
 28 69  1  0
 29 70  1  1
 30 71  1  0
 31 72  1  1
 32 73  1  0
 44 82  1  0
 46 83  1  0
 49 84  1  0
 50 85  1  0
M  END


  Mrv1533004171515362D          

 51 57  0  0  0  0            999 V2000
    1.2639   -3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -2.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -2.9459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314   -3.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726   -3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -4.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -4.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -4.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -5.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -5.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -6.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -6.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -7.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -8.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -8.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793   -9.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -8.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -8.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -7.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -7.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877   -7.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -8.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -9.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256   -8.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -9.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -7.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704   -7.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696   -7.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325   -6.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -4.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -4.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -5.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -4.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -3.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -2.0466    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4626   -2.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -3.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -3.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044   -2.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -2.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -1.6079    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 11 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 35 45  1  0  0  0  0
 39 45  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0286022

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(O)C2=NC3=C(NC(=O)NC3=O)NCC2C(C(=O)OC2C(O)C(O)C(O)C(O)C2OC2OCC(O)C(O)C2O)C11C(=O)NC2=CC(Br)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H34BrN5O15/c1-29(48)22-8(5-32-23-13(34-22)24(44)36-28(47)35-23)12(30(29)9-3-2-7(31)4-10(9)33-27(30)46)25(45)50-20-17(41)15(39)16(40)18(42)21(20)51-26-19(43)14(38)11(37)6-49-26/h2-4,8,11-12,14-21,26,37-43,48H,5-6H2,1H3,(H,33,46)(H3,32,35,36,44,47)

> <INCHI_KEY>
BQGIDCZWFREXJV-UHFFFAOYSA-N

> <FORMULA>
C30H34BrN5O15

> <MOLECULAR_WEIGHT>
784.526

> <EXACT_MASS>
783.123478

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
70.54241811927287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxo-1,2-dihydro-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(10'),2'-diene-6'-carboxylate

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-4.297016771999999

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.966966591771582

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.269779942379467

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6464908641240807

> <JCHEM_POLAR_SURFACE_AREA>
318.28999999999985

> <JCHEM_REFRACTIVITY>
177.77710000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxo-1H-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(10'),2'-diene-6'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       2.359  -5.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.773  -6.287   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.233  -4.818   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.282  -6.591   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.368  -5.499   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.899  -5.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.722  -6.968   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.218  -8.423   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.766  -8.936   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.460  -8.121   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.060  -8.763   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.756 -10.272   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.296 -10.764   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.911 -11.290   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.607 -12.800   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.147 -13.292   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.992 -12.273   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.843 -14.801   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.384 -15.293   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.999 -15.819   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.695 -17.329   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.458 -15.328   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.614 -16.346   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.762 -13.818   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.222 -13.327   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.377 -14.345   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.073 -15.855   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.228 -16.873   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.688 -16.381   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.843 -17.399   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.992 -14.872   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.451 -14.380   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.837 -13.853   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.141 -12.344   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.017  -7.629   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.261  -8.971   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.506 -10.313   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       0.752  -8.667   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       0.574  -7.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.681  -6.245   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.537  -4.712   0.000  0.00  0.00           C+0
HETATM   42 Br   UNK     0      -1.792  -3.820   0.000  0.00  0.00          Br+0
HETATM   43  C   UNK     0       0.863  -4.071   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.119  -4.963   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.974  -6.496   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      10.261  -6.905   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      10.976  -5.541   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.515  -5.479   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      10.153  -4.240   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       8.614  -4.303   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.790  -3.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   35                                             
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   50                                                  
CONECT    7    6    8   46                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12   35                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33                                                            
CONECT   35   11    2   36   45                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   35   39                                                  
CONECT   46    7   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49    6   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Value	Source
2,3,4,5-Tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0,]tetradecane]-1'(10'),2',11',13'-tetraene-6'-carboxylic acid	Generator
2,3,4,5-Tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(10'),2',11',13'-tetraene-6'-carboxylic acid	Generator

Chemical Formula

C₃₀H₃₄BrN₅O₁₅

Average Mass

784.5260 Da

Monoisotopic Mass

783.12348 Da

IUPAC Name

2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxo-1,2-dihydro-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(10'),2'-diene-6'-carboxylate

Traditional Name

2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxo-1H-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(10'),2'-diene-6'-carboxylate

CAS Registry Number

Not Available

SMILES

CC1(O)C2=NC3=C(NC(=O)NC3=O)NCC2C(C(=O)OC2C(O)C(O)C(O)C(O)C2OC2OCC(O)C(O)C2O)C11C(=O)NC2=CC(Br)=CC=C12

InChI Identifier

InChI=1S/C30H34BrN5O15/c1-29(48)22-8(5-32-23-13(34-22)24(44)36-28(47)35-23)12(30(29)9-3-2-7(31)4-10(9)33-27(30)46)25(45)50-20-17(41)15(39)16(40)18(42)21(20)51-26-19(43)14(38)11(37)6-49-26/h2-4,8,11-12,14-21,26,37-43,48H,5-6H2,1H3,(H,33,46)(H3,32,35,36,44,47)

InChI Key

BQGIDCZWFREXJV-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

Species Name	Source	Reference
Babylonia japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidodiazepines. Pyrimidodiazepines are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrimidodiazepines

Sub Class

Not Available

Direct Parent

Pyrimidodiazepines

Alternative Parents

Substituents

Pyrimidodiazepine
O-glycosyl compound
Glycosyl compound
Dihydroindole
Indole or derivatives
Cyclohexanol
Pyrimidone
Para-diazepine
Secondary aliphatic/aromatic amine
Aryl bromide
Benzenoid
Monosaccharide
Cyclitol or derivatives
Oxane
Pyrimidine
Aryl halide
Heteroaromatic compound
Vinylogous amide
Tertiary alcohol
Cyclic alcohol
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Ketimine
Lactam
Urea
Secondary carboxylic acid amide
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Secondary amine
Acetal
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboxylic acid derivative
Azacycle
Oxacycle
Organopnictogen compound
Hydrocarbon derivative
Alcohol
Imine
Amine
Carbonyl group
Organic oxide
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen 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	-0.5	ALOGPS
logP	-4.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	318.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	177.78 m³·mol⁻¹	ChemAxon
Polarizability	70.54 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	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

5248475

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate (NP0286022)

MOL for NP0286022 (2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

3D MOL for NP0286022 (2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

3D SDF for NP0286022 (2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

3D-SDF for NP0286022 (2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

PDB for NP0286022 (2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

3D PDB for NP0286022 (2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

SMILES for NP0286022 (2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

INCHI for NP0286022 (2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

Structure for NP0286022 (2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

3D Structure for NP0286022 (2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl 6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)