NP-MRD: Showing NP-Card for 22-hydroxyhalicyclamine A (NP0027540)

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Record Information

Version

1.0

Created at

2021-06-19 19:40:28 UTC

Updated at

2021-06-29 23:53:43 UTC

NP-MRD ID

NP0027540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-hydroxyhalicyclamine A

Provided By

JEOL Database JEOL Logo

Description

22-hydroxyhalicyclamine A is found in Amphimedon sp. It was first documented in 2004 (Matsynaga, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121403D          

 87 90  0  0  0  0            999 V2000
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    0.8414   -4.0542   -3.1327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5843   -3.5964   -2.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -3.6924   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -4.2625   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -4.2936    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026   -3.7883    0.3418 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1876   -0.0570    1.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8540    1.4328   -0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1288    1.7867    1.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0286   -0.8593   -2.0017 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0633   -1.9446   -2.1594 N   0  3  1  0  0  4  0  0  0  0  0  0
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    2.7352    0.4928    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  15   1  30   1
M  ISO  1  32  21
M  END

     RDKit          3D

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    2.3687    3.2375    4.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    1.4282    4.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -0.6470    5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -0.3594    5.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -2.0853    3.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.6621    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -1.7193    3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.2611    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.3879    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -3.0436    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    0.4928    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.7368   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503   -1.2891   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594   -0.5046   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -1.4698   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -3.1323   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -3.2680   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -2.2964   -4.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -3.3468   -3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    1.5978   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    2.5901   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    3.1883   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    4.7227    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    3.9959   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 22 23  1  0
 28 33  1  0
 15 35  1  0
 23 24  1  0
 27 28  1  0
 24 25  1  0
 26 25  1  0
 13 12  1  0
 31 26  1  0
 30 32  1  0
 26 27  2  0
 32  2  1  0
 15 16  1  0
 19 18  2  0
  3  4  2  0
 18 17  1  0
  4  5  1  0
 17 16  1  0
  5  6  2  0
 33 34  1  0
  6  7  1  0
 28 29  1  0
  7  8  1  0
  8  9  1  0
 29 30  1  0
  9 10  1  0
 33 13  1  0
 10 11  1  0
 12 11  1  0
  3  2  1  0
 19 20  1  0
 33 83  1  6
 35 34  1  0
 13 54  1  1
 31 30  1  0
 22 21  1  0
 28 75  1  6
 21 20  2  0
  2  1  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  6
 31 79  1  0
 31 80  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  1
 18 62  1  0
 17 60  1  0
 17 61  1  0
 16 58  1  0
 16 59  1  0
 19 63  1  0
 35 86  1  0
 35 87  1  0
 22 66  1  0
 22 67  1  0
 21 65  1  0
 20 64  1  0
 34 84  1  0
 34 85  1  0
 23 68  1  0
 23 69  1  0
 27 74  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 12 52  1  0
 12 53  1  0
 32 81  1  0
 32 82  1  0
  2 37  1  6
  3 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
  1 36  1  0
M  CHG  2  15   1  30   1
M  ISO  1  32  21
M  END


  Mrv1652306192121403D          

 87 90  0  0  0  0            999 V2000
    1.2752   -4.9107   -2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -4.0542   -3.1327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5843   -3.5964   -2.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -3.6924   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -4.2625   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -4.2936    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026   -3.7883    0.3418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7382   -2.5091    1.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2534   -1.2636    0.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1876   -0.0570    1.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0415    1.2813    0.6295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8540    1.4328   -0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4368    1.1206    0.2207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1288    1.7867    1.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2153    3.2563    1.4974 N   0  3  2  0  0  4  0  0  0  0  0  0
   -0.7217    4.1752    2.2841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2586    4.3222    3.7450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3900    3.0656    4.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    2.1759    4.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    2.2491    4.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    1.2096    4.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -0.2446    4.7411 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3577   -1.0861    3.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6515   -1.2366    2.6605 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4685   -2.1093    1.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7080   -1.5401    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -0.2361    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    0.2929   -1.1701 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0286   -0.8593   -2.0017 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0633   -1.9446   -2.1594 N   0  3  1  0  0  4  0  0  0  0  0  0
    2.3591   -2.5863   -0.8273 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8691   -2.9081   -3.3224 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6344    1.4390   -0.8737 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3820    2.7651   -0.6002 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5258    3.7848    0.1277 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7468   -5.7313   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -4.6578   -4.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -3.1352   -3.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -3.2935   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -4.7143   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -4.7698    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -3.6362   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -4.5703    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -2.6153    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -2.3696    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370   -1.0602   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -1.4380   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -0.0114    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -0.1957    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    1.4618    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    2.0782    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    2.4544   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    0.7838   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    0.0390    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    1.6484    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    1.3099    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058    3.3272    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    3.7857    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851    5.1600    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    5.0938    4.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662    4.7087    3.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954    2.8676    4.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    1.3204    5.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    3.2375    4.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    1.4282    4.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -0.6470    5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -0.3594    5.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -2.0853    3.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.6621    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -1.7193    3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.2611    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.3879    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -3.0436    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    0.4928    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.7368   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503   -1.2891   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594   -0.5046   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -1.4698   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -3.1323   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -3.2680   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -2.2964   -4.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -3.3468   -3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    1.5978   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    2.5901   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    3.1883   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    4.7227    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    3.9959   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 22 23  1  0  0  0  0
 28 33  1  0  0  0  0
 15 35  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 13 12  1  0  0  0  0
 31 26  1  0  0  0  0
 30 32  1  0  0  0  0
 26 27  2  0  0  0  0
 32  2  1  0  0  0  0
 15 16  1  0  0  0  0
 19 18  2  0  0  0  0
  3  4  2  0  0  0  0
 18 17  1  0  0  0  0
  4  5  1  0  0  0  0
 17 16  1  0  0  0  0
  5  6  2  0  0  0  0
 33 34  1  0  0  0  0
  6  7  1  0  0  0  0
 28 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 29 30  1  0  0  0  0
  9 10  1  0  0  0  0
 33 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
  3  2  1  0  0  0  0
 19 20  1  0  0  0  0
 33 83  1  6  0  0  0
 35 34  1  0  0  0  0
 13 54  1  1  0  0  0
 31 30  1  0  0  0  0
 22 21  1  0  0  0  0
 28 75  1  6  0  0  0
 21 20  2  0  0  0  0
  2  1  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  6  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  1  0  0  0
 18 62  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 19 63  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 21 65  1  0  0  0  0
 20 64  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 27 74  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
  2 37  1  6  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
  1 36  1  0  0  0  0
M  CHG  2  15   1  30   1
M  ISO  1  32  21
M  END
> <DATABASE_ID>
NP0027540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[N@@+]3([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]2([H])C([H])=C(C([H])([H])[N@+]([H])(C2([H])[H])[21C]1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H50N2O/c35-31-19-15-11-7-2-1-6-10-14-18-29-25-33-21-16-12-8-4-3-5-9-13-17-28-23-30(32(29)20-22-33)26-34(24-28)27-31/h3-4,7-8,11-12,15,19,23,29-32,35H,1-2,5-6,9-10,13-14,16-18,20-22,24-27H2/p+2/b4-3-,11-7-,12-8-,19-15-/t29-,30+,31+,32-/m1/s1/i27+9

> <INCHI_KEY>
BAVFXEQEOXWMLY-XIRJYJLHSA-P

> <FORMULA>
C32H52N2O

> <MOLECULAR_WEIGHT>
489.818

> <EXACT_MASS>
489.456207

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
58.44915504878976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4Z,6Z,14S,16S,18S,19Z,21Z,29S,30R)-18-hydroxy(17-21C)-1,16-diazatetracyclo[27.3.1.1^{12,16}.0^{14,30}]tetratriaconta-4,6,12,19,21-pentaene-1,16-diium

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
6.471007216333334

> <ALOGPS_LOGS>
-7.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.512084600990633

> <JCHEM_PKA_STRONGEST_BASIC>
9.951097581131574

> <JCHEM_POLAR_SURFACE_AREA>
29.110000000000003

> <JCHEM_REFRACTIVITY>
179.05489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.26e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4Z,6Z,14S,16S,18S,19Z,21Z,29S,30R)-18-hydroxy(17-21C)-1,16-diazatetracyclo[27.3.1.1^{12,16}.0^{14,30}]tetratriaconta-4,6,12,19,21-pentaene-1,16-diium

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

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M  CHG  2  15   1  30   1
M  ISO  1  32  21
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
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HETATM    2  C   UNK     0       0.841  -4.054  -3.133  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.584  -3.596  -2.974  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.471  -3.692  -1.969  0.00  0.00           C+0
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HETATM    6  C   UNK     0      -2.185  -4.294   0.332  0.00  0.00           C+0
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HETATM   85  H   UNK     0       1.713   3.188  -1.557  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.075   4.723   0.264  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.414   3.996  -0.389  0.00  0.00           H+0
CONECT    1    2   36                                                       
CONECT    2   32    3    1   37                                             
CONECT    3    4    2   38                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6   40                                                  
CONECT    6    5    7   41                                                  
CONECT    7    6    8   42   43                                             
CONECT    8    7    9   44   45                                             
CONECT    9    8   10   46   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   50   51                                             
CONECT   12   13   11   52   53                                             
CONECT   13   14   12   33   54                                             
CONECT   14   15   13   55   56                                             
CONECT   15   14   35   16   57                                             
CONECT   16   15   17   58   59                                             
CONECT   17   18   16   60   61                                             
CONECT   18   19   17   62                                                  
CONECT   19   18   20   63                                                  
CONECT   20   19   21   64                                                  
CONECT   21   22   20   65                                                  
CONECT   22   23   21   66   67                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23   25   70   71                                             
CONECT   25   24   26   72   73                                             
CONECT   26   25   31   27                                                  
CONECT   27   28   26   74                                                  
CONECT   28   33   27   29   75                                             
CONECT   29   28   30   76   77                                             
CONECT   30   32   29   31   78                                             
CONECT   31   26   30   79   80                                             
CONECT   32   30    2   81   82                                             
CONECT   33   28   34   13   83                                             
CONECT   34   33   35   84   85                                             
CONECT   35   15   34   86   87                                             
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
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  2 37  1  6
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 11 50  1  0
 11 51  1  0
  1 36  1  0
M  CHG  2  15   1  30   1
M  ISO  1  32  21
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂N₂O

Average Mass

489.8180 Da

Monoisotopic Mass

489.45621 Da

IUPAC Name

(1R,4Z,6Z,14S,16S,18S,19Z,21Z,29S,30R)-18-hydroxy(17-21C)-1,16-diazatetracyclo[27.3.1.1^{12,16}.0^{14,30}]tetratriaconta-4,6,12,19,21-pentaene-1,16-diium

Traditional Name

(1R,4Z,6Z,14S,16S,18S,19Z,21Z,29S,30R)-18-hydroxy(17-21C)-1,16-diazatetracyclo[27.3.1.1^{12,16}.0^{14,30}]tetratriaconta-4,6,12,19,21-pentaene-1,16-diium

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[N@@+]3([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]2([H])C([H])=C(C([H])([H])[N@+]([H])(C2([H])[H])[21C]1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C3([H])[H]

InChI Identifier

InChI=1S/C32H50N2O/c35-31-19-15-11-7-2-1-6-10-14-18-29-25-33-21-16-12-8-4-3-5-9-13-17-28-23-30(32(29)20-22-33)26-34(24-28)27-31/h3-4,7-8,11-12,15,19,23,29-32,35H,1-2,5-6,9-10,13-14,16-18,20-22,24-27H2/p+2/b4-3-,11-7-,12-8-,19-15-/t29-,30+,31+,32-/m1/s1/i27+9

InChI Key

BAVFXEQEOXWMLY-XIRJYJLHSA-P

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Amphimedon sp.	JEOL database	Matsynaga, S., et al, J. Nat. Prod. 67, 1758 (2004)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.99	ALOGPS
logP	6.47	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	9.95	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	29.11 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	179.05 m³·mol⁻¹	ChemAxon
Polarizability	58.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Matsynaga, S., et al. (2004). Matsynaga, S., et al, J. Nat. Prod. 67, 1758 (2004). J. Nat. Prod..

Showing NP-Card for 22-hydroxyhalicyclamine A (NP0027540)

MOL for NP0027540 (22-hydroxyhalicyclamine A)

3D MOL for NP0027540 (22-hydroxyhalicyclamine A)

3D SDF for NP0027540 (22-hydroxyhalicyclamine A)

3D-SDF for NP0027540 (22-hydroxyhalicyclamine A)

PDB for NP0027540 (22-hydroxyhalicyclamine A)

3D PDB for NP0027540 (22-hydroxyhalicyclamine A)

SMILES for NP0027540 (22-hydroxyhalicyclamine A)

INCHI for NP0027540 (22-hydroxyhalicyclamine A)

Structure for NP0027540 (22-hydroxyhalicyclamine A)

3D Structure for NP0027540 (22-hydroxyhalicyclamine A)