NP-MRD: Showing NP-Card for musambin C (NP0038503)

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Record Information

Version

2.0

Created at

2021-06-20 21:10:26 UTC

Updated at

2021-06-30 00:11:19 UTC

NP-MRD ID

NP0038503

Secondary Accession Numbers

None

Natural Product Identification

Common Name

musambin C

Provided By

JEOL Database JEOL Logo

Description

Musambin C belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. musambin C is found in Markhamia lutea. musambin C was first documented in 2009 (Lacroix, D., et al.). Based on a literature review very few articles have been published on Musambin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123103D          

 81 85  0  0  0  0            999 V2000
    6.8745   -6.5664   -2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -5.7477   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549   -5.1375   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -5.3844   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811   -4.7005    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -5.8897   -1.5321 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6556   -5.3264   -1.1224 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4437   -3.8153   -1.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3519   -3.6048   -2.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -3.2855   -0.6952 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2590   -3.4795    0.8464 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5164   -2.3093    1.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2550   -1.6251    0.3664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5906   -2.4127    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -0.1202    0.6059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5546    0.1533    1.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7404    1.6568    1.9184 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5798    4.6275    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321    4.0283    1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032    3.1917    2.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928    5.3037    2.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    4.2357   -0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7410    5.6690   -0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6233    2.3453   -1.8274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8747    1.6700   -1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    1.9010   -0.6275 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9197   -0.1866   -1.9970 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4634    1.7187    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8067    5.6969    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    4.5151    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    5.8265    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    3.8161   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    5.9104   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    4.1571   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    4.3988   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    2.1211   -2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0984    2.3642   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 30  1  6  0  0  0
 12 11  1  0  0  0  0
 19 20  1  0  0  0  0
 11 10  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  1  0  0  0
 31 15  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  4  1  0  0  0  0
 31 32  1  0  0  0  0
  4  2  1  0  0  0  0
 15 13  1  0  0  0  0
  2  1  2  3  0  0  0
 34 33  1  0  0  0  0
  2  3  1  0  0  0  0
 33 32  1  0  0  0  0
 29 18  1  0  0  0  0
 34 13  1  0  0  0  0
 19 21  1  1  0  0  0
  8  9  1  0  0  0  0
 29 31  1  0  0  0  0
 13 14  1  6  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 26 24  1  0  0  0  0
 18 62  1  6  0  0  0
 26 27  1  0  0  0  0
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 24 19  1  0  0  0  0
 21 22  2  0  0  0  0
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 21 23  1  0  0  0  0
 29 27  1  0  0  0  0
 15 57  1  1  0  0  0
 13 12  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  1  1  0  0  0
  4  5  2  0  0  0  0
 12 52  1  0  0  0  0
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 11 50  1  0  0  0  0
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M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    6.8745   -6.5664   -2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -5.7477   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549   -5.1375   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -5.3844   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811   -4.7005    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -5.8897   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -5.3264   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -3.8153   -1.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3519   -3.6048   -2.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -3.2855   -0.6952 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2590   -3.4795    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -2.3093    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -1.6251    0.3664 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9271    4.3988   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    2.1211   -2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    0.7217   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    2.3642   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    2.4059    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.5452   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.4628   -2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -2.2416   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -1.1650   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.0642   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    0.1805   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -1.0699    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  6
 12 11  1  0
 19 20  1  0
 11 10  1  0
 10 34  1  0
 34 35  1  1
 31 15  1  0
 10  8  1  0
  8  7  1  0
  7  6  1  0
  6  4  1  0
 31 32  1  0
  4  2  1  0
 15 13  1  0
  2  1  2  3
 34 33  1  0
  2  3  1  0
 33 32  1  0
 29 18  1  0
 34 13  1  0
 19 21  1  1
  8  9  1  0
 29 31  1  0
 13 14  1  6
 18 17  1  0
 17 16  1  0
 16 15  1  0
 26 24  1  0
 18 62  1  6
 26 27  1  0
 27 28  1  0
 24 19  1  0
 21 22  2  0
 19 18  1  0
 21 23  1  0
 29 27  1  0
 15 57  1  1
 13 12  1  0
 24 25  1  0
 29 30  1  1
  4  5  2  0
 12 52  1  0
 12 53  1  0
 11 50  1  0
 11 51  1  0
 10 49  1  6
 33 77  1  0
 33 78  1  0
 32 75  1  0
 32 76  1  0
 17 60  1  0
 17 61  1  0
 16 58  1  0
 16 59  1  0
 26 69  1  0
 26 70  1  0
 24 67  1  6
 27 71  1  6
 30 73  1  0
 30 74  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
  8 45  1  1
  7 43  1  0
  7 44  1  0
  6 41  1  0
  6 42  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 28 72  1  0
 23 66  1  0
 25 68  1  0
M  END


  Mrv1652306202123103D          

 81 85  0  0  0  0            999 V2000
    6.8745   -6.5664   -2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -5.7477   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549   -5.1375   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -5.3844   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811   -4.7005    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -5.8897   -1.5321 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6556   -5.3264   -1.1224 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4437   -3.8153   -1.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3519   -3.6048   -2.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -3.2855   -0.6952 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2590   -3.4795    0.8464 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5164   -2.3093    1.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2550   -1.6251    0.3664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5906   -2.4127    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -0.1202    0.6059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5546    0.1533    1.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7404    1.6568    1.9184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4981    2.2476    0.7127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8377    3.7803    0.8212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5798    4.6275    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321    4.0283    1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032    3.1917    2.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928    5.3037    2.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    4.2357   -0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7410    5.6690   -0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696    3.8456   -1.7644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6233    2.3453   -1.8274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8747    1.6700   -1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    1.9010   -0.6275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3060    2.0331   -0.7871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8933    0.6336   -0.7016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9197   -0.1866   -1.9970 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0316   -1.3906   -2.1186 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7562   -1.7817   -0.8262 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0261   -0.8869   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1217   -7.0286   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9061   -6.8100   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995   -4.0444   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429   -5.4595    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6587   -5.4276   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -5.6679   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -6.9796   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -5.9026   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -5.5241   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -3.2648   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -2.5456   -3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -4.0469   -3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -4.0488   -3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -3.9051   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -4.4314    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -3.4968    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -2.6600    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -1.6273    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -1.9545   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -3.4503   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -2.4637    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    0.3176    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -0.2881    2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -0.2961    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.1331    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    1.8096    2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    1.7187    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    4.3574    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    5.6969    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    4.5151    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    5.8265    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    3.8161   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    5.9104   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    4.1571   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    4.3988   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    2.1211   -2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    0.7217   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    2.3642   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    2.4059    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.5452   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.4628   -2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -2.2416   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -1.1650   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.0642   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    0.1805   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -1.0699    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  6  0  0  0
 12 11  1  0  0  0  0
 19 20  1  0  0  0  0
 11 10  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  1  0  0  0
 31 15  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  4  1  0  0  0  0
 31 32  1  0  0  0  0
  4  2  1  0  0  0  0
 15 13  1  0  0  0  0
  2  1  2  3  0  0  0
 34 33  1  0  0  0  0
  2  3  1  0  0  0  0
 33 32  1  0  0  0  0
 29 18  1  0  0  0  0
 34 13  1  0  0  0  0
 19 21  1  1  0  0  0
  8  9  1  0  0  0  0
 29 31  1  0  0  0  0
 13 14  1  6  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 26 24  1  0  0  0  0
 18 62  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 19  1  0  0  0  0
 21 22  2  0  0  0  0
 19 18  1  0  0  0  0
 21 23  1  0  0  0  0
 29 27  1  0  0  0  0
 15 57  1  1  0  0  0
 13 12  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  1  1  0  0  0
  4  5  2  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 10 49  1  6  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  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
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 24 67  1  6  0  0  0
 27 71  1  6  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
  8 45  1  1  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 28 72  1  0  0  0  0
 23 66  1  0  0  0  0
 25 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-17(2)20(31)8-7-18(3)19-11-12-27(5)21-9-10-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)14-13-26(19,27)4/h18-19,21-24,32-33H,1,7-16H2,2-6H3,(H,34,35)/t18-,19-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1

> <INCHI_KEY>
AQNNINVBKDUNJN-WNQROMOCSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.41432510731357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxohept-6-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.826400214333335

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.31097717591826

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.460360923992333

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9785931003917394

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
134.84299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxohept-6-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    6.8745   -6.5664   -2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -5.7477   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549   -5.1375   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -5.3844   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811   -4.7005    0.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -5.8897   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -5.3264   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -3.8153   -1.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3519   -3.6048   -2.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -3.2855   -0.6952 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2590   -3.4795    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -2.3093    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -1.6251    0.3664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5906   -2.4127    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -0.1202    0.6059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5546    0.1533    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    1.6568    1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    2.2476    0.7127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8377    3.7803    0.8212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5798    4.6275    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321    4.0283    1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032    3.1917    2.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928    5.3037    2.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    4.2357   -0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7410    5.6690   -0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696    3.8456   -1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    2.3453   -1.8274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8747    1.6700   -1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    1.9010   -0.6275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3060    2.0331   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    0.6336   -0.7016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9197   -0.1866   -1.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -1.3906   -2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -1.7817   -0.8262 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0261   -0.8869   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1217   -7.0286   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9061   -6.8100   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995   -4.0444   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429   -5.4595    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6587   -5.4276   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -5.6679   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -6.9796   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -5.9026   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -5.5241   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -3.2648   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -2.5456   -3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -4.0469   -3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -4.0488   -3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -3.9051   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -4.4314    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -3.4968    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -2.6600    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -1.6273    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -1.9545   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -3.4503   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -2.4637    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    0.3176    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -0.2881    2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -0.2961    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.1331    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    1.8096    2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    1.7187    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    4.3574    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    5.6969    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    4.5151    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    5.8265    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    3.8161   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    5.9104   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    4.1571   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    4.3988   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    2.1211   -2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    0.7217   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    2.3642   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    2.4059    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.5452   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.4628   -2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -2.2416   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -1.1650   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.0642   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    0.1805   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -1.0699    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  6
 12 11  1  0
 19 20  1  0
 11 10  1  0
 10 34  1  0
 34 35  1  1
 31 15  1  0
 10  8  1  0
  8  7  1  0
  7  6  1  0
  6  4  1  0
 31 32  1  0
  4  2  1  0
 15 13  1  0
  2  1  2  3
 34 33  1  0
  2  3  1  0
 33 32  1  0
 29 18  1  0
 34 13  1  0
 19 21  1  1
  8  9  1  0
 29 31  1  0
 13 14  1  6
 18 17  1  0
 17 16  1  0
 16 15  1  0
 26 24  1  0
 18 62  1  6
 26 27  1  0
 27 28  1  0
 24 19  1  0
 21 22  2  0
 19 18  1  0
 21 23  1  0
 29 27  1  0
 15 57  1  1
 13 12  1  0
 24 25  1  0
 29 30  1  1
  4  5  2  0
 12 52  1  0
 12 53  1  0
 11 50  1  0
 11 51  1  0
 10 49  1  6
 33 77  1  0
 33 78  1  0
 32 75  1  0
 32 76  1  0
 17 60  1  0
 17 61  1  0
 16 58  1  0
 16 59  1  0
 26 69  1  0
 26 70  1  0
 24 67  1  6
 27 71  1  6
 30 73  1  0
 30 74  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
  8 45  1  1
  7 43  1  0
  7 44  1  0
  6 41  1  0
  6 42  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 28 72  1  0
 23 66  1  0
 25 68  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       6.875  -6.566  -2.068  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.585  -5.748  -1.044  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.655  -5.138  -0.185  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.173  -5.384  -0.668  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.981  -4.700   0.338  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.023  -5.890  -1.532  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.656  -5.326  -1.122  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.444  -3.815  -1.429  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.352  -3.605  -2.946  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.172  -3.285  -0.695  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.259  -3.479   0.846  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.516  -2.309   1.509  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.255  -1.625   0.366  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.591  -2.413   0.193  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.540  -0.120   0.606  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.555   0.153   1.723  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.740   1.657   1.918  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.498   2.248   0.713  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.838   3.780   0.821  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.580   4.628   1.101  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.832   4.028   1.973  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.203   3.192   2.783  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.293   5.304   2.035  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.580   4.236  -0.470  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.741   5.669  -0.453  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.870   3.846  -1.764  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.623   2.345  -1.827  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.875   1.670  -1.828  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.802   1.901  -0.628  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.306   2.033  -0.787  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.893   0.634  -0.702  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.920  -0.187  -1.997  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.032  -1.391  -2.119  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.756  -1.782  -0.826  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.026  -0.887  -0.699  0.00  0.00           C+0
HETATM   36  H   UNK     0       6.122  -7.029  -2.697  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.906  -6.810  -2.309  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.599  -4.044  -0.222  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.543  -5.460   0.855  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.659  -5.428  -0.514  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.232  -5.668  -2.581  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.988  -6.980  -1.414  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.875  -5.903  -1.636  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.523  -5.524  -0.053  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.317  -3.265  -1.062  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.367  -2.546  -3.207  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.436  -4.047  -3.352  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.200  -4.049  -3.474  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.343  -3.905  -1.062  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.797  -4.431   1.132  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.296  -3.497   1.201  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.132  -2.660   2.319  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.242  -1.627   1.968  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.264  -1.954  -0.534  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.443  -3.450  -0.117  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.139  -2.464   1.140  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.400   0.318   0.972  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.199  -0.288   2.661  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.529  -0.296   1.502  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.765   2.133   2.062  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.297   1.810   2.847  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.463   1.719   0.689  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.121   4.357   2.058  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.807   5.697   1.172  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.827   4.515   0.317  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.020   5.827   1.242  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.595   3.816  -0.475  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.193   5.910  -1.286  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.491   4.157  -2.614  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.927   4.399  -1.858  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.129   2.121  -2.777  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.687   0.722  -1.716  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.098   2.364  -1.740  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.289   2.406   0.040  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.944  -0.545  -2.150  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.719   0.463  -2.858  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.546  -2.242  -2.502  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.754  -1.165  -2.911  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.722  -1.064  -1.525  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.798   0.181  -0.739  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.579  -1.070   0.227  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    6    2    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4   41   42                                             
CONECT    7    8    6   43   44                                             
CONECT    8   10    7    9   45                                             
CONECT    9    8   46   47   48                                             
CONECT   10   11   34    8   49                                             
CONECT   11   12   10   50   51                                             
CONECT   12   11   13   52   53                                             
CONECT   13   15   34   14   12                                             
CONECT   14   13   54   55   56                                             
CONECT   15   31   13   16   57                                             
CONECT   16   17   15   58   59                                             
CONECT   17   18   16   60   61                                             
CONECT   18   29   17   62   19                                             
CONECT   19   20   21   24   18                                             
CONECT   20   19   63   64   65                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   66                                                       
CONECT   24   26   19   25   67                                             
CONECT   25   24   68                                                       
CONECT   26   24   27   69   70                                             
CONECT   27   26   28   29   71                                             
CONECT   28   27   72                                                       
CONECT   29   18   31   27   30                                             
CONECT   30   31   29   73   74                                             
CONECT   31   30   15   32   29                                             
CONECT   32   31   33   75   76                                             
CONECT   33   34   32   77   78                                             
CONECT   34   10   35   33   13                                             
CONECT   35   34   79   80   81                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
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   20                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
    6.8745   -6.5664   -2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -5.7477   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549   -5.1375   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -5.3844   -0.6682 C   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

C₃₀H₄₆O₅

Average Mass

486.6930 Da

Monoisotopic Mass

486.33452 Da

IUPAC Name

(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxohept-6-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

Traditional Name

(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-oxohept-6-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O5/c1-17(2)20(31)8-7-18(3)19-11-12-27(5)21-9-10-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)14-13-26(19,27)4/h18-19,21-24,32-33H,1,7-16H2,2-6H3,(H,34,35)/t18-,19-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1

InChI Key

AQNNINVBKDUNJN-WNQROMOCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Markhamia lutea	JEOL database	Lacroix, D., et al, Phytochemistry 70, 1239 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Triterpenoid
Tetrahydroxy bile acid, alcohol, or derivatives
24-oxosteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
4-carboxy steroid
Steroid acid
15-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
11-beta-hydroxysteroid
11-hydroxysteroid
3-beta-hydroxysteroid
1-hydroxysteroid
Oxosteroid
Beta-hydroxy acid
Hydroxy acid
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Alpha,beta-unsaturated ketone
Enone
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.34	ALOGPS
logP	4.83	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.84 m³·mol⁻¹	ChemAxon
Polarizability	56.41 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44472305

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lacroix, D., et al. (2009). Lacroix, D., et al, Phytochemistry 70, 1239 (2009). Phytochem..

Showing NP-Card for musambin C (NP0038503)

MOL for NP0038503 (musambin C)

3D MOL for NP0038503 (musambin C)

3D SDF for NP0038503 (musambin C)

3D-SDF for NP0038503 (musambin C)

PDB for NP0038503 (musambin C)

3D PDB for NP0038503 (musambin C)

SMILES for NP0038503 (musambin C)

INCHI for NP0038503 (musambin C)

Structure for NP0038503 (musambin C)

3D Structure for NP0038503 (musambin C)