NP-MRD: Showing NP-Card for cyclonataminol A (NP0035596)

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Record Information

Version

2.0

Created at

2021-06-20 18:59:53 UTC

Updated at

2021-06-30 00:06:41 UTC

NP-MRD ID

NP0035596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cyclonataminol A

Provided By

JEOL Database JEOL Logo

Description

Cyclonataminol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. cyclonataminol A is found in Buxus natalensis. cyclonataminol A was first documented in 2010 (PMID: 20954721). Based on a literature review very few articles have been published on Cyclonataminol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120593D          

 80 84  0  0  0  0            999 V2000
   -5.0459   -1.7019   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -2.1995   -1.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6306   -2.0024   -1.3095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7791   -2.4367   -2.5445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4777   -3.8231   -2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865   -1.5960   -2.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5084   -0.8421   -1.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1158   -1.8152   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    0.5106   -1.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7249    0.3380   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    0.4087   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    0.6429    0.8542 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7452    1.3471    1.6056 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9574    2.7685    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    0.5516    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    1.3053    3.1580 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3687    1.7730    4.2057 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.0389    3.0422    3.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    0.7474    4.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    1.9843    3.4703 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7662    1.8587    4.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    1.3380    2.6942 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1826    1.3327    1.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7350    2.5399    0.4134 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0081    1.2221    0.1990 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.4018   -3.6248   -1.9571 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5806   -3.7674   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0058    1.8818    2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    2.9207   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    3.3394    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    2.0770    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    1.5313    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -0.7807    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  1  0  0  0  0
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  6  4  1  0  0  0  0
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  6 40  1  0  0  0  0
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M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   -5.0459   -1.7019   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -2.1995   -1.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6306   -2.0024   -1.3095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7791   -2.4367   -2.5445 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4865   -1.5960   -2.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.8421   -1.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1158   -1.8152   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    0.5106   -1.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7249    0.3380   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5267    0.6429    0.8542 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7452    1.3471    1.6056 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0491    0.5516    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1922    1.4184   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244    0.6011   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    0.0928   -3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5079   -3.4784   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845   -4.8051   -3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748   -3.1597   -3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -5.5737   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -4.3606   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -4.4634   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0
 28 27  1  0
 27 26  1  0
 16 13  1  0
 16 17  1  0
 13 12  1  0
  3  2  1  0
 23 22  1  1
  2 30  1  0
 23 12  1  0
  2  1  1  0
  3 28  1  0
 30 31  1  0
  7  6  1  0
 30 32  1  0
 20 16  1  0
 13 14  1  6
 23 24  1  0
 28  7  1  0
 25 24  1  6
 12 11  1  0
  9 45  1  6
 11 10  2  0
 28 29  1  6
 10  9  1  0
 13 15  1  0
 25  9  1  0
 12 48  1  1
  4  5  1  0
  6  4  1  0
  7  8  1  1
  4  3  1  0
 17 18  1  0
 20 22  1  0
 17 19  1  0
 25 26  1  0
 20 21  1  0
 23 25  1  0
  6 40  1  0
  6 41  1  0
  4 38  1  6
  3 37  1  1
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 11 47  1  0
 10 46  1  0
 27 70  1  0
 27 71  1  0
 26 68  1  0
 26 69  1  0
  2 36  1  6
  1 33  1  0
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  1 35  1  0
 31 75  1  0
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 32 79  1  0
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 15 52  1  0
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 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 21 63  1  0
M  END


  Mrv1652306202120593D          

 80 84  0  0  0  0            999 V2000
   -5.0459   -1.7019   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -2.1995   -1.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6306   -2.0024   -1.3095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7791   -2.4367   -2.5445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4777   -3.8231   -2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865   -1.5960   -2.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5084   -0.8421   -1.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1158   -1.8152   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    0.5106   -1.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7249    0.3380   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    0.4087   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    0.6429    0.8542 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7452    1.3471    1.6056 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9574    2.7685    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    0.5516    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    1.3053    3.1580 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3687    1.7730    4.2057 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.0389    3.0422    3.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    0.7474    4.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    1.9843    3.4703 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7662    1.8587    4.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    1.3380    2.6942 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1826    1.3327    1.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7350    2.5399    0.4134 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0081    1.2221    0.1990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4618    1.2610    0.6373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2532   -0.0375    0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0560   -0.5846   -1.0083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6620    0.4333   -2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -3.6248   -1.9571 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5806   -3.7674   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -4.5359   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496   -0.6103   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -2.0848    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0907   -1.9960   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -1.5929   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978   -2.6519   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -2.2664   -3.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -4.2603   -2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.8829   -3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -2.2111   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -2.7815   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -1.3960    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -2.0513   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    1.1804   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    0.1343   -2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2284   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -0.3718    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    3.1938    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    3.4670    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    2.7625   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    1.0087    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -0.4832    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.5297    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467    0.2429    3.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    3.8177    3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    2.9629    3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    3.4055    4.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068    1.0920    5.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -0.1631    4.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    0.4809    3.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    3.0569    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    1.9400    5.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.3091    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    1.8818    2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    2.9207   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    3.3394    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    2.0770    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    1.5313    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -0.7807    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    0.1764    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    1.4184   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244    0.6011   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    0.0928   -3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5079   -3.4784   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845   -4.8051   -3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748   -3.1597   -3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -5.5737   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -4.3606   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -4.4634   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 16 13  1  0  0  0  0
 16 17  1  0  0  0  0
 13 12  1  0  0  0  0
  3  2  1  0  0  0  0
 23 22  1  1  0  0  0
  2 30  1  0  0  0  0
 23 12  1  0  0  0  0
  2  1  1  0  0  0  0
  3 28  1  0  0  0  0
 30 31  1  0  0  0  0
  7  6  1  0  0  0  0
 30 32  1  0  0  0  0
 20 16  1  0  0  0  0
 13 14  1  6  0  0  0
 23 24  1  0  0  0  0
 28  7  1  0  0  0  0
 25 24  1  6  0  0  0
 12 11  1  0  0  0  0
  9 45  1  6  0  0  0
 11 10  2  0  0  0  0
 28 29  1  6  0  0  0
 10  9  1  0  0  0  0
 13 15  1  0  0  0  0
 25  9  1  0  0  0  0
 12 48  1  1  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  1  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 17 19  1  0  0  0  0
 25 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 25  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  4 38  1  6  0  0  0
  3 37  1  1  0  0  0
 20 62  1  6  0  0  0
 16 55  1  1  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 11 47  1  0  0  0  0
 10 46  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
  2 36  1  6  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
  5 39  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 21 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])=C([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H48N2O2/c1-17(29(6)7)22-18(31)14-26(5)21-11-10-20-24(2,3)23(30(8)9)19(32)15-28(20)16-27(21,28)13-12-25(22,26)4/h10-11,17-23,31-32H,12-16H2,1-9H3/t17-,18+,19+,20-,21-,22-,23-,25+,26-,27-,28+/m0/s1

> <INCHI_KEY>
KQPMIGNYSJUHRD-VQKBPVDWSA-N

> <FORMULA>
C28H48N2O2

> <MOLECULAR_WEIGHT>
444.704

> <EXACT_MASS>
444.371578794

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.80560889031885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,5R,6R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-9-ene-5,14-diol

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
2.8497164859999975

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.039678362103253

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.385146792479421

> <JCHEM_PKA_STRONGEST_BASIC>
10.113276976696673

> <JCHEM_POLAR_SURFACE_AREA>
46.940000000000005

> <JCHEM_REFRACTIVITY>
132.85389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5R,6R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-9-ene-5,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   -5.0459   -1.7019   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -2.1995   -1.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6306   -2.0024   -1.3095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7791   -2.4367   -2.5445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4777   -3.8231   -2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865   -1.5960   -2.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.8421   -1.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1158   -1.8152   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    0.5106   -1.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7249    0.3380   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    0.4087   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    0.6429    0.8542 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7452    1.3471    1.6056 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9574    2.7685    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    0.5516    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    1.3053    3.1580 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3687    1.7730    4.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    3.0422    3.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    0.7474    4.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    1.9843    3.4703 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7662    1.8587    4.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087    1.3380    2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    1.3327    1.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7350    2.5399    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    1.2221    0.1990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4618    1.2610    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -0.0375    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -0.5846   -1.0083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6620    0.4333   -2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -3.6248   -1.9571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806   -3.7674   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -4.5359   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496   -0.6103   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -2.0848    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0907   -1.9960   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -1.5929   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978   -2.6519   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -2.2664   -3.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -4.2603   -2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.8829   -3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -2.2111   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -2.7815   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -1.3960    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -2.0513   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    1.1804   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    0.1343   -2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2284   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -0.3718    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    3.1938    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    3.4670    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    2.7625   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    1.0087    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -0.4832    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.5297    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467    0.2429    3.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    3.8177    3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    2.9629    3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    3.4055    4.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068    1.0920    5.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -0.1631    4.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    0.4809    3.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    3.0569    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    1.9400    5.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.3091    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    1.8818    2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    2.9207   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    3.3394    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    2.0770    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    1.5313    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -0.7807    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    0.1764    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    1.4184   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244    0.6011   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    0.0928   -3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5079   -3.4784   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845   -4.8051   -3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748   -3.1597   -3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -5.5737   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -4.3606   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325   -4.4634   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0
 28 27  1  0
 27 26  1  0
 16 13  1  0
 16 17  1  0
 13 12  1  0
  3  2  1  0
 23 22  1  1
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  2  1  1  0
  3 28  1  0
 30 31  1  0
  7  6  1  0
 30 32  1  0
 20 16  1  0
 13 14  1  6
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 28  7  1  0
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  9 45  1  6
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 28 29  1  6
 10  9  1  0
 13 15  1  0
 25  9  1  0
 12 48  1  1
  4  5  1  0
  6  4  1  0
  7  8  1  1
  4  3  1  0
 17 18  1  0
 20 22  1  0
 17 19  1  0
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 20 21  1  0
 23 25  1  0
  6 40  1  0
  6 41  1  0
  4 38  1  6
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 11 47  1  0
 10 46  1  0
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 27 71  1  0
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 26 69  1  0
  2 36  1  6
  1 33  1  0
  1 34  1  0
  1 35  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 14 49  1  0
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 15 52  1  0
 15 53  1  0
 15 54  1  0
  5 39  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 21 63  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.046  -1.702  -0.446  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.154  -2.200  -1.591  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.631  -2.002  -1.310  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.779  -2.437  -2.545  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.478  -3.823  -2.473  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.487  -1.596  -2.544  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.508  -0.842  -1.200  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.116  -1.815  -0.139  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.267   0.511  -1.157  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.725   0.338  -1.517  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.730   0.409  -0.633  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.527   0.643   0.854  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.745   1.347   1.606  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.957   2.769   1.039  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.049   0.552   1.352  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.417   1.305   3.158  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.369   1.773   4.206  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.039   3.042   3.983  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.292   0.747   4.682  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.051   1.984   3.470  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.766   1.859   4.872  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.909   1.338   2.694  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.183   1.333   1.207  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.735   2.540   0.413  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.008   1.222   0.199  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.462   1.261   0.637  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.253  -0.038   0.414  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.056  -0.585  -1.008  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.662   0.433  -2.023  0.00  0.00           C+0
HETATM   30  N   UNK     0      -4.402  -3.625  -1.957  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.581  -3.767  -2.817  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.507  -4.536  -0.813  0.00  0.00           C+0
HETATM   33  H   UNK     0      -5.050  -0.610  -0.399  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.714  -2.085   0.525  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.091  -1.996  -0.590  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.394  -1.593  -2.474  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.398  -2.652  -0.458  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.309  -2.266  -3.489  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.353  -4.260  -2.427  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.515  -0.883  -3.377  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.411  -2.211  -2.675  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.391  -2.781  -0.084  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.115  -1.396   0.870  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.156  -2.051  -0.389  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.123   1.180  -1.932  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.952   0.134  -2.561  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.732   0.228  -1.007  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.463  -0.372   1.277  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.918   3.194   1.338  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.178   3.467   1.352  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.969   2.763  -0.057  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.902   1.009   1.861  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.956  -0.483   1.699  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.328   0.530   0.295  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.247   0.243   3.394  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.339   3.818   3.657  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.857   2.963   3.262  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.471   3.406   4.923  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.807   1.092   5.587  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.755  -0.163   4.969  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.055   0.481   3.948  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.091   3.057   3.252  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.648   1.940   5.293  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.746   0.309   3.040  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.006   1.882   2.951  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.360   2.921  -0.388  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.220   3.339   0.939  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.952   2.077   0.092  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.566   1.531   1.691  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.961  -0.781   1.164  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.308   0.176   0.612  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.192   1.418  -1.985  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.724   0.601  -1.819  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.587   0.093  -3.060  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.508  -3.478  -2.311  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.684  -4.805  -3.153  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.475  -3.160  -3.722  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.538  -5.574  -1.164  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.406  -4.361  -0.212  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.632  -4.463  -0.159  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3   30    1   36                                             
CONECT    3    2   28    4   37                                             
CONECT    4    5    6    3   38                                             
CONECT    5    4   39                                                       
CONECT    6    7    4   40   41                                             
CONECT    7    9    6   28    8                                             
CONECT    8    7   42   43   44                                             
CONECT    9    7   45   10   25                                             
CONECT   10   11    9   46                                                  
CONECT   11   12   10   47                                                  
CONECT   12   13   23   11   48                                             
CONECT   13   16   12   14   15                                             
CONECT   14   13   49   50   51                                             
CONECT   15   13   52   53   54                                             
CONECT   16   13   17   20   55                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   56   57   58                                             
CONECT   19   17   59   60   61                                             
CONECT   20   16   22   21   62                                             
CONECT   21   20   63                                                       
CONECT   22   23   20   64   65                                             
CONECT   23   22   12   24   25                                             
CONECT   24   23   25   66   67                                             
CONECT   25   24    9   26   23                                             
CONECT   26   27   25   68   69                                             
CONECT   27   28   26   70   71                                             
CONECT   28   27    3    7   29                                             
CONECT   29   28   72   73   74                                             
CONECT   30    2   31   32                                                  
CONECT   31   30   75   76   77                                             
CONECT   32   30   78   79   80                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
   -5.0459   -1.7019   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -2.1995   -1.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6306   -2.0024   -1.3095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7791   -2.4367   -2.5445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4777   -3.8231   -2.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865   -1.5960   -2.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.8421   -1.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1158   -1.8152   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    0.5106   -1.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7249    0.3380   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    0.4087   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    0.6429    0.8542 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7452    1.3471    1.6056 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9574    2.7685    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    0.5516    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    1.3053    3.1580 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3687    1.7730    4.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    3.0422    3.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    0.7474    4.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    1.9843    3.4703 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7662    1.8587    4.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5658    1.5313    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₈N₂O₂

Average Mass

444.7040 Da

Monoisotopic Mass

444.37158 Da

IUPAC Name

(1S,3S,5R,6R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-9-ene-5,14-diol

Traditional Name

(1S,3S,5R,6R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-9-ene-5,14-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])=C([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H48N2O2/c1-17(29(6)7)22-18(31)14-26(5)21-11-10-20-24(2,3)23(30(8)9)19(32)15-28(20)16-27(21,28)13-12-25(22,26)4/h10-11,17-23,31-32H,12-16H2,1-9H3/t17-,18+,19+,20-,21-,22-,23-,25+,26-,27-,28+/m0/s1

InChI Key

KQPMIGNYSJUHRD-VQKBPVDWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Buxus natalensis	JEOL database	Matochko, W. L., et al, J. Nat. Prod. 73, 1858 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
22-azasteroid
9(beta),19-cyclo-4,4-14(alpha)-trimethyl-5(alpha)-pregnane-skeleton
Steroidal alkaloid
2-hydroxysteroid
Hydroxysteroid
16-alpha-hydroxysteroid
16-hydroxysteroid
Azasteroid
Steroid
Alkaloid or derivatives
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
1,2-aminoalcohol
Secondary alcohol
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

steroid alkaloid (CHEBI:70423 )

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	3.61	ALOGPS
logP	2.85	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.39	ChemAxon
pKa (Strongest Basic)	10.11	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.94 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	132.85 m³·mol⁻¹	ChemAxon
Polarizability	53.81 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

26390840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53316925

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Matochko WL, James A, Lam CW, Kozera DJ, Ata A, Gengan RM: Triterpenoidal alkaloids from Buxus natalensis and their acetylcholinesterase inhibitory activity. J Nat Prod. 2010 Nov 29;73(11):1858-62. doi: 10.1021/np100494u. Epub 2010 Oct 18. [PubMed:20954721 ]
Matochko, W. L., et al. (2010). Matochko, W. L., et al, J. Nat. Prod. 73, 1858 (2010). J. Nat. Prod..

Showing NP-Card for cyclonataminol A (NP0035596)

MOL for NP0035596 (cyclonataminol A)

3D MOL for NP0035596 (cyclonataminol A)

3D SDF for NP0035596 (cyclonataminol A)

3D-SDF for NP0035596 (cyclonataminol A)

PDB for NP0035596 (cyclonataminol A)

3D PDB for NP0035596 (cyclonataminol A)

SMILES for NP0035596 (cyclonataminol A)

INCHI for NP0035596 (cyclonataminol A)

Structure for NP0035596 (cyclonataminol A)

3D Structure for NP0035596 (cyclonataminol A)