NP-MRD: Showing NP-Card for 14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione (NP0313034)

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Record Information

Version

2.0

Created at

2022-09-11 10:18:31 UTC

Updated at

2022-09-11 10:18:31 UTC

NP-MRD ID

NP0313034

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione

Description

14,14,27,27-Tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]Triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione belongs to the class of organic compounds known as rotenoids. These are phenolic compounds containing a cis-fused tetrahydrochromeno[3,4-b]chromene nucleus. Many rotenoids contain an additional ring, e.G. Rotenone. They are isoflavonoids characterized by the presence of an extra carbon atom in an additional heterocyclic ring. 14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione is found in Citrus hassaku. 14,14,27,27-Tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]Triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513462D          

 56 63  0  0  0  0            999 V2000
   -2.4644   -3.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -2.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -2.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -3.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243   -2.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130   -2.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -2.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -3.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -3.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -4.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   -3.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -4.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656   -5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311   -1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -0.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 12 30  1  0  0  0  0
 16 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
  9 46  1  0  0  0  0
 13 46  1  0  0  0  0
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 47 48  2  0  0  0  0
  8 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  2  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END

     RDKit          3D

110117  0  0  0  0  0  0  0  0999 V2000
   -5.4301   -4.0058    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788   -3.4410   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8226   -2.1829   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3941   -2.3227    1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9913   -2.0662   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139   -1.0175   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904   -1.2118   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664   -0.0936   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -0.2502   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    0.8949   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802    2.1173   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    2.2777   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712    3.6267    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    3.7364    1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1502    3.8650   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    4.6403   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    5.3431   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    1.1402   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6087    1.2633    0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    0.2422    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6703    0.4065    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    3.1949   -0.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    3.0959   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    3.1991    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    4.3457   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    1.8468   -0.7125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7818    1.5366    0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    0.3000    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.7990   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -2.0613   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -2.1883   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455   -3.5751   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056   -3.7242    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -4.3560    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -4.1204   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -5.4066   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.1051    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407   -1.2685    0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233   -0.2407    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604   -0.4164    0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    1.0307    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155    2.2025    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8275    2.2864   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700    1.9899    2.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    3.4481    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    4.2488   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    1.2329    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    0.1587    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -3.1285   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -3.0624   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -3.9979   -1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5144   -1.6886   -1.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9032   -1.5286   -0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3899   -3.6310    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -4.9327    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788   -3.8684   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3143   -1.7029    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6968   -1.9385    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7176   -3.3700    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2795   -3.1133   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8966   -1.6507   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7541   -1.5383   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311   -2.1602   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7679    3.5457    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909    4.7459    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599    3.0153    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830    3.4065   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8127    3.4150   -1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469    4.9525   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333    4.8199    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    6.0927   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    5.1827   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488    3.0661    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    4.2182    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    2.4747    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8229   -3.4461    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0703   -3.6582    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -4.8923    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251513462D          

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M  END
> <DATABASE_ID>
NP0313034

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(C=C)C1=CC2=C3OC4C5C6C(OC7=C8C=C(C(=O)OC8=C(C(OC4(C)C)=C57)C(C)(C)C=C)C(C)(C)C=C)C(C)(C)OC(=C36)C(=C2OC1=O)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C48H54O8/c1-17-43(5,6)25-21-23-33-29-27-28-30-34(52-40(27)48(15,16)55-37(29)31(45(9,10)19-3)35(23)53-41(25)49)24-22-26(44(7,8)18-2)42(50)54-36(24)32(46(11,12)20-4)38(30)56-47(13,14)39(28)51-33/h17-22,27-28,39-40H,1-4H2,5-16H3

> <INCHI_KEY>
WJAGAVCAFLENPA-UHFFFAOYSA-N

> <FORMULA>
C48H54O8

> <MOLECULAR_WEIGHT>
758.952

> <EXACT_MASS>
758.381868699

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
86.63209171825434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione

> <ALOGPS_LOGP>
7.90

> <JCHEM_LOGP>
10.070487237333335

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.314564299141502

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000001

> <JCHEM_REFRACTIVITY>
218.90040000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -4.600  -7.241   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.837  -6.323   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.073  -5.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.755  -7.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.285  -7.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.919  -5.087   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.389  -5.263   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.471  -4.027   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.941  -4.203   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.329  -5.617   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.200  -5.793   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.118  -4.557   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.506  -3.143   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.424  -1.907   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.954  -2.083   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.566  -3.497   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.096  -3.673   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.014  -2.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.544  -2.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.156  -4.027   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.685  -4.203   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.238  -5.263   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.708  -5.087   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.790  -6.323   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.260  -6.146   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.342  -7.383   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.812  -7.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.582  -8.729   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.421  -7.867   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.648  -4.733   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.402  -7.736   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.815  -7.124   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.989  -8.348   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.014  -9.150   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.096 -10.386   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.462  -1.377   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.698  -2.295   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.225  -0.459   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.379  -0.140   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.767   1.273   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.812  -0.494   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.310  -0.136   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.721   1.044   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.283  -0.317   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.635  -1.554   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.023  -2.967   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.165  -1.377   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.083  -2.613   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.613  -2.437   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.531  -3.673   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.061  -3.497   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.777   0.036   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.190  -0.576   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.364   0.648   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.389   1.450   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.471   2.686   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7   50                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   48                                                  
CONECT    9    8   10   46                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12   14   46                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   11   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   12   16                                                  
CONECT   31   24   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34                                                            
CONECT   36   19   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39                                                            
CONECT   41   14   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45    9   13                                                  
CONECT   47   45   48   52                                                  
CONECT   48   47    8   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49    6   51                                                  
CONECT   51   50                                                            
CONECT   52   47   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₅₄O₈

Average Mass

758.9520 Da

Monoisotopic Mass

758.38187 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(C=C)C1=CC2=C3OC4C5C6C(OC7=C8C=C(C(=O)OC8=C(C(OC4(C)C)=C57)C(C)(C)C=C)C(C)(C)C=C)C(C)(C)OC(=C36)C(=C2OC1=O)C(C)(C)C=C

InChI Identifier

InChI=1S/C48H54O8/c1-17-43(5,6)25-21-23-33-29-27-28-30-34(52-40(27)48(15,16)55-37(29)31(45(9,10)19-3)35(23)53-41(25)49)24-22-26(44(7,8)18-2)42(50)54-36(24)32(46(11,12)20-4)38(30)56-47(13,14)39(28)51-33/h17-22,27-28,39-40H,1-4H2,5-16H3

InChI Key

WJAGAVCAFLENPA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Citrus hassaku	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rotenoids. These are phenolic compounds containing a cis-fused tetrahydrochromeno[3,4-b]chromene nucleus. Many rotenoids contain an additional ring, e.G. Rotenone. They are isoflavonoids characterized by the presence of an extra carbon atom in an additional heterocyclic ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Rotenoids

Direct Parent

Rotenoids

Alternative Parents

Substituents

Chromeno-3,4b-chromene
Rotenoid
Isoflavan
Pyranocoumarin
Angular pyranocoumarin
Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Coumarin
Benzopyran
Chromane
1-benzopyran
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.9	ALOGPS
logP	10.07	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	218.9 m³·mol⁻¹	ChemAxon
Polarizability	86.63 Å³	ChemAxon
Number of Rings	8	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

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

85184612

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione (NP0313034)

MOL for NP0313034 (14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione)

3D MOL for NP0313034 (14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione)

3D SDF for NP0313034 (14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione)

3D-SDF for NP0313034 (14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione)

PDB for NP0313034 (14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione)

3D PDB for NP0313034 (14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione)

SMILES for NP0313034 (14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione)

INCHI for NP0313034 (14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione)

Structure for NP0313034 (14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione)

3D Structure for NP0313034 (14,14,27,27-tetramethyl-7,11,20,24-tetrakis(2-methylbut-3-en-2-yl)-9,13,16,22,26,30-hexaoxaoctacyclo[15.11.1.1⁴,²⁸.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]triaconta-3(12),4,6,10,17,19,23,25(29)-octaene-8,21-dione)