NP-MRD: Showing NP-Card for (1r,3ar,5s,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-5-(benzoyloxy)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-12-yl 4-hydroxy-3-methoxybenzoate (NP0304010)

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Record Information

Version

2.0

Created at

2022-09-10 18:47:56 UTC

Updated at

2022-09-10 18:47:56 UTC

NP-MRD ID

NP0304010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3ar,5s,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-5-(benzoyloxy)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-12-yl 4-hydroxy-3-methoxybenzoate

Description

ULMICIN E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3ar,5s,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-5-(benzoyloxy)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-12-yl 4-hydroxy-3-methoxybenzoate is found in Ulmus davidiana. Based on a literature review very few articles have been published on ULMICIN E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102220472D          

 52 58  0  0  1  0            999 V2000
    1.9163   -2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -3.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1855   -4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -5.0558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5685   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -5.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -5.7890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6916   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -7.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -7.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -7.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -7.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -8.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -9.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -9.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -8.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -5.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1149   -5.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -4.3603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7350   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -3.6647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9833   -2.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817   -2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -2.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -1.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    0.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -0.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -4.3853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864   -4.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3848   -3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -3.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -4.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2611   -4.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -5.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -5.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6119   -5.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -4.3477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 28 36  1  0  0  0  0
 37 24  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 37 50  1  0  0  0  0
 20 50  1  0  0  0  0
 50 51  1  6  0  0  0
 22 52  1  0  0  0  0
 52  4  1  6  0  0  0
  7 52  1  0  0  0  0
M  END

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
   -0.1074   -3.8234   -3.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -3.3435   -3.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -2.5442   -4.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9972   -3.6310    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242   -1.4328   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7253    0.5976    1.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463    0.8492    2.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.0216    3.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490    2.0546    2.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607    3.0720    1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8308    4.2089    2.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947    4.3334    3.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016    3.3418    4.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344    2.2282    4.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -0.2971   -0.1272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0534    0.4010   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -1.6575   -0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1491   -1.6894   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -0.8567   -0.1393 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3604   -1.0889   -0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437   -1.7830    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -2.1838    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5105    0.5141   -0.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4803    1.6253   -0.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5485    1.5693    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    1.7425   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    2.8314   -1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    4.1545   -1.1339 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6133    5.0232   -0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    4.1748   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    5.1668   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    4.8325    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    2.9103   -0.0830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1062    2.9057    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    1.8799    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    0.5191    0.6614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5516   -0.2047    1.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -2.2829   -1.4606 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4687   -4.3984   -3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8648    2.9457    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0793    5.0119    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244    5.2133    4.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940    3.4481    5.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1101    0.2767   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8723    1.4712   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3976    4.5774   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    5.9175   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    4.5958   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3192    5.3969   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9157    5.0159    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    2.8138   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    3.8683    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    2.4949    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6380    1.9020    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   -0.1019    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2260    0.2599    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -1.6501   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 38  1  0
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  4  2  1  0
  2  3  1  0
  2  1  2  3
 31 33  1  0
 37 24  1  0
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 52112  1  6
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 51109  1  0
 51110  1  0
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 49107  1  0
 49108  1  0
 48105  1  0
 48106  1  0
 47104  1  6
 45 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
 46103  1  0
 42 96  1  6
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 41 94  1  0
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 39 91  1  0
 37 88  1  6
  3 55  1  0
  3 56  1  0
  3 57  1  0
  1 53  1  0
  1 54  1  0
M  END


  Mrv1652309102220472D          

 52 58  0  0  1  0            999 V2000
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    1.1279   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0635   -5.0558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5685   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2900   -5.7890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6916   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6698   -7.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7133   -5.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3117   -4.3603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7350   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -3.6647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9833   -2.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817   -2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -2.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -1.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    0.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -0.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -4.3853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864   -4.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3848   -3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -3.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -4.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2611   -4.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -5.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -5.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6119   -5.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -4.3477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 28 36  1  0  0  0  0
 37 24  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 37 50  1  0  0  0  0
 20 50  1  0  0  0  0
 50 51  1  6  0  0  0
 22 52  1  0  0  0  0
 52  4  1  6  0  0  0
  7 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(=O)O[C@@H]1C[C@@H]2[C@H]3[C@@H](CC[C@]3(C)C[C@H](OC(=O)C3=CC=CC=C3)[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@H]12)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C45H60O7/c1-26(2)29-17-20-42(5)25-36(52-39(48)27-13-11-10-12-14-27)45(8)30(37(29)42)24-33(51-40(49)28-15-16-31(46)32(23-28)50-9)38-43(6)21-19-35(47)41(3,4)34(43)18-22-44(38,45)7/h10-16,23,29-30,33-38,46-47H,1,17-22,24-25H2,2-9H3/t29-,30+,33+,34-,35-,36-,37+,38+,42+,43-,44+,45-/m0/s1

> <INCHI_KEY>
BXULOPKZYSOQMM-RWUMXVMBSA-N

> <FORMULA>
C45H60O7

> <MOLECULAR_WEIGHT>
712.968

> <EXACT_MASS>
712.433904272

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
81.93555636624578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,5R,8R,9R,10R,12R,13R,14S,17S,19R)-3-(benzoyloxy)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-12-yl 4-hydroxy-3-methoxybenzoate

> <JCHEM_LOGP>
9.437833727

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489432518307737

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.990646337231796

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350841896079378

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
202.10440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,5R,8R,9R,10R,12R,13R,14S,17S,19R)-3-(benzoyloxy)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-12-yl 4-hydroxy-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       3.577  -5.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.105  -5.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.977  -4.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.762  -6.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.346  -7.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.484  -9.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.985  -9.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.061 -10.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.735 -10.783   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.275 -10.806   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.024 -12.151   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.234 -13.473   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.694 -13.450   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.984 -14.818   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.524 -14.842   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.273 -16.187   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.483 -17.509   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.943 -17.486   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.193 -16.140   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.065  -9.484   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.814 -10.830   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.315  -8.139   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.105  -6.817   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.645  -6.841   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.435  -5.519   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.686  -4.174   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.146  -4.150   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.476  -2.852   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.726  -1.507   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.517  -0.185   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.056  -0.208   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.847   1.114   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.806  -1.553   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.346  -1.577   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.095  -2.922   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.016  -2.875   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.395  -8.186   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.935  -8.209   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.185  -6.864   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.725  -6.888   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.265  -6.911   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.014  -8.256   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.554  -8.280   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.224  -9.578   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.663 -10.127   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.934 -11.090   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.684  -9.555   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.894 -10.876   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.354 -10.853   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.605  -9.508   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.742 -11.042   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.775  -8.116   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   52                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   52                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10   21   22   50                                             
CONECT   21   20                                                            
CONECT   22   20   23   52                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   28                                                       
CONECT   37   24   38   50                                                  
CONECT   38   37   39   40   47                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   38   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   37   20   51                                             
CONECT   51   50                                                            
CONECT   52   22    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₀O₇

Average Mass

712.9680 Da

Monoisotopic Mass

712.43390 Da

IUPAC Name

(1R,2R,3S,5R,8R,9R,10R,12R,13R,14S,17S,19R)-3-(benzoyloxy)-17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-12-yl 4-hydroxy-3-methoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(=O)O[C@@H]1C[C@@H]2[C@H]3[C@@H](CC[C@]3(C)C[C@H](OC(=O)C3=CC=CC=C3)[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@H]12)C(C)=C

InChI Identifier

InChI=1S/C45H60O7/c1-26(2)29-17-20-42(5)25-36(52-39(48)27-13-11-10-12-14-27)45(8)30(37(29)42)24-33(51-40(49)28-15-16-31(46)32(23-28)50-9)38-43(6)21-19-35(47)41(3,4)34(43)18-22-44(38,45)7/h10-16,23,29-30,33-38,46-47H,1,17-22,24-25H2,2-9H3/t29-,30+,33+,34-,35-,36-,37+,38+,42+,43-,44+,45-/m0/s1

InChI Key

BXULOPKZYSOQMM-RWUMXVMBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ulmus davidiana	LOTUS Database	35616633

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
Hydrolyzable tannin
Steroid
Tannin
M-methoxybenzoic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzoate ester
Methoxyphenol
Benzoic acid or derivatives
Phenol ether
Benzoyl
Phenoxy compound
Methoxybenzene
Anisole
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	9.44	ChemAxon
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	202.1 m³·mol⁻¹	ChemAxon
Polarizability	81.94 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00046488

Chemspider ID

10210014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21590546

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3ar,5s,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-5-(benzoyloxy)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-12-yl 4-hydroxy-3-methoxybenzoate (NP0304010)

MOL for NP0304010 ((1r,3ar,5s,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-5-(benzoyloxy)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-12-yl 4-hydroxy-3-methoxybenzoate)

3D MOL for NP0304010 ((1r,3ar,5s,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-5-(benzoyloxy)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-12-yl 4-hydroxy-3-methoxybenzoate)

3D SDF for NP0304010 ((1r,3ar,5s,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-5-(benzoyloxy)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-12-yl 4-hydroxy-3-methoxybenzoate)

3D-SDF for NP0304010 ((1r,3ar,5s,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-5-(benzoyloxy)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-12-yl 4-hydroxy-3-methoxybenzoate)

PDB for NP0304010 ((1r,3ar,5s,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-5-(benzoyloxy)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-12-yl 4-hydroxy-3-methoxybenzoate)

3D PDB for NP0304010 ((1r,3ar,5s,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-5-(benzoyloxy)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-12-yl 4-hydroxy-3-methoxybenzoate)

SMILES for NP0304010 ((1r,3ar,5s,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-5-(benzoyloxy)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-12-yl 4-hydroxy-3-methoxybenzoate)

INCHI for NP0304010 ((1r,3ar,5s,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-5-(benzoyloxy)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-12-yl 4-hydroxy-3-methoxybenzoate)

Structure for NP0304010 ((1r,3ar,5s,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-5-(benzoyloxy)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-12-yl 4-hydroxy-3-methoxybenzoate)

3D Structure for NP0304010 ((1r,3ar,5s,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-5-(benzoyloxy)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-12-yl 4-hydroxy-3-methoxybenzoate)