NP-MRD: Showing NP-Card for 21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione (NP0250077)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 12:49:06 UTC

Updated at

2022-09-07 12:49:06 UTC

NP-MRD ID

NP0250077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione

Description

21,25,26-Trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]Nonacosa-3,7,11,18,23,25,27-heptaene-20,29-dione belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione is found in Suillus tridentinus. 21,25,26-Trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]Nonacosa-3,7,11,18,23,25,27-heptaene-20,29-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507502D          

 59 63  0  0  0  0            999 V2000
   -7.2737   -4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7909   -3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9701   -3.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873   -3.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838   -2.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    1.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    2.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    2.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615    3.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    3.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    3.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    4.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    3.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    4.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    2.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3532    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793    2.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    3.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    4.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    4.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688    5.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    6.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    7.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    6.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    5.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    3.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    1.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    2.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    4.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    7.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    5.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1288   -3.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  4  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 48 49  1  0  0  0  0
 25 49  1  0  0  0  0
 49 50  1  0  0  0  0
 30 50  1  0  0  0  0
 50 51  2  0  0  0  0
 49 52  1  0  0  0  0
 17 52  1  0  0  0  0
 23 52  2  0  0  0  0
 46 53  1  0  0  0  0
 42 54  1  0  0  0  0
 38 55  1  0  0  0  0
 14 56  1  0  0  0  0
 10 57  1  0  0  0  0
  6 58  1  0  0  0  0
  2 59  1  0  0  0  0
M  END

     RDKit          3D

129133  0  0  0  0  0  0  0  0999 V2000
   14.0170    1.2284    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9221    1.0664    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5914   -0.3171   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3245    2.1421   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2380    2.1216   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9460    2.7387   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3560    2.0629    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1520    2.0074    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1614    1.5073    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2257    1.4585   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706    2.2501   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193    1.8799    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.0076    2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.4382    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    1.0309    1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -0.3966    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -0.8622    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -0.9530   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -1.2259    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -1.7191   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -2.9906   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -4.2238   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -4.1789   -1.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -5.4339   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160   -6.6543   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -5.3978   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -4.2151   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -2.9883   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -1.9422   -0.0368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2385   -1.8209    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -0.7533    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657   -0.7570    3.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473    0.4117    4.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063   -1.9143    3.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0818   -1.6986    3.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5520   -0.3248    3.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1301    0.4964    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4915    1.8714    3.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4640    0.1872    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0854    1.3934    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6394    1.6227    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    2.1043   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881    3.0896    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561    1.8057   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4262    0.5882   -2.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585   -0.3968   -3.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8094   -1.2972   -2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -0.4731   -2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829    0.3005   -3.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285    0.2549   -4.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800    1.4978   -4.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -0.8051   -5.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   -0.6741   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399    0.3335   -0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -2.6226   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9317   -3.7581   -2.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -2.6614   -0.3297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6547   -2.1521    0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811   -3.9233    0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344    2.1932    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0076    1.1780    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9544    0.4420    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2835   -0.4162   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5235   -0.9485   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8509   -0.7909    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6472    3.1359    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0760    1.1203   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5903    2.7590   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2290    3.7868   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393    2.8934   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    2.7565    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4267    2.1551    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    0.9786    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8285    1.0043    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    0.3519   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7063    1.6845   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    2.1330   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856    3.3458   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    2.6811    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412    1.0447    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    2.5691    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    1.4110   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    1.7093    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    1.2013    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -0.6313    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -1.0203    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.2090   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -1.9796   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -0.8552   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285   -1.1608    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -0.9513   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -1.9933   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -5.0108   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -6.7521   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -6.3595   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -1.7669    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993   -2.7945    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480    0.1910    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274    1.1578    3.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.9553    4.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9817    0.0201    5.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900   -2.1429    4.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587   -2.8262    2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4417   -2.0754    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6564   -2.3494    4.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3853   -0.0146    4.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7446    2.5758    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4882    2.1499    2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5002    1.9122    4.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0355   -0.7363    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5831    0.1048    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5369    1.3802   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5638    2.2693    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997    1.3372    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    3.0097   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    2.7498    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    4.1024    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    1.8934   -2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    2.7392   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3643    0.8997   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8144    0.0156   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941   -0.8093   -3.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293    1.4151   -5.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960    2.3623   -4.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549    1.7656   -4.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -0.2927   -5.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -1.6720   -4.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -1.1545   -5.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707   -1.1934    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 48 53  1  0
 53 54  2  0
 47 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  1
 57 59  1  0
 28 21  1  0
 53 29  1  0
 59 27  1  0
 57 29  1  0
 50 46  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  3 65  1  0
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  6 70  1  0
  8 71  1  0
  8 72  1  0
  8 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  0
 11 78  1  0
 13 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 16 86  1  0
 18 87  1  0
 18 88  1  0
 18 89  1  0
 19 90  1  0
 20 91  1  0
 20 92  1  0
 23 93  1  0
 25 94  1  0
 26 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 33 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 36106  1  0
 38107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 39111  1  0
 40112  1  0
 40113  1  0
 41114  1  0
 43115  1  0
 43116  1  0
 43117  1  0
 44118  1  0
 44119  1  0
 45120  1  0
 45121  1  0
 46122  1  6
 51123  1  0
 51124  1  0
 51125  1  0
 52126  1  0
 52127  1  0
 52128  1  0
 58129  1  0
M  END


  Mrv1533004241507502D          

 59 63  0  0  0  0            999 V2000
   -7.2737   -4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7909   -3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9701   -3.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873   -3.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838   -2.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    1.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    2.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    2.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615    3.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    3.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    3.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    4.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    3.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    4.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    2.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3532    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793    2.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    3.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    4.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    4.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688    5.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    6.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    7.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    6.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    5.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    3.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    1.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    2.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    4.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    7.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    5.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1288   -3.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  4  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 48 49  1  0  0  0  0
 25 49  1  0  0  0  0
 49 50  1  0  0  0  0
 30 50  1  0  0  0  0
 50 51  2  0  0  0  0
 49 52  1  0  0  0  0
 17 52  1  0  0  0  0
 23 52  2  0  0  0  0
 46 53  1  0  0  0  0
 42 54  1  0  0  0  0
 38 55  1  0  0  0  0
 14 56  1  0  0  0  0
 10 57  1  0  0  0  0
  6 58  1  0  0  0  0
  2 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250077

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C(O)=CC2=C1C13CC=C(C)CCC=C(C)CCC=C(C)CCC4C(=C(OC4(C)C)C1=O)C(=O)C3(O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C52H70O7/c1-33(2)16-11-17-34(3)18-12-19-35(4)20-13-23-37(6)26-28-40-45-43(32-42(53)46(40)54)58-52(57)48(55)44-41-29-27-38(7)24-14-21-36(5)22-15-25-39(8)30-31-51(45,52)49(56)47(44)59-50(41,9)10/h16,18,20,22,24,26,30,32,41,53-54,57H,11-15,17,19,21,23,25,27-29,31H2,1-10H3

> <INCHI_KEY>
AEBYYCGUHSOWGE-UHFFFAOYSA-N

> <FORMULA>
C52H70O7

> <MOLECULAR_WEIGHT>
807.125

> <EXACT_MASS>
806.512154594

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
96.0047021558101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione

> <ALOGPS_LOGP>
8.12

> <JCHEM_LOGP>
13.257341518666665

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.69322180832543

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.984414877903435

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7222823500076965

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
247.70150000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -13.578  -8.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.676  -7.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.144  -7.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.243  -5.970   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.711  -6.126   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.810  -4.877   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.278  -5.033   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.376  -3.785   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.844  -3.941   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.943  -2.692   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.411  -2.848   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.510  -1.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.022  -1.756   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.924  -0.507   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.293   0.898   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.194   2.147   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.563   3.552   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.031   3.708   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.870   2.459   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.600   5.113   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.132   5.269   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.301   6.361   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.834   6.205   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.975   7.239   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.311   6.474   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.467   8.006   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.774   6.954   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.089   8.461   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.922   5.927   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.606   4.420   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.942   3.654   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.083   4.688   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.993   3.445   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.415   5.462   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.453   6.093   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.123   7.479   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.279   9.011   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.902  10.504   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.036  11.778   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.788  12.679   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.306  13.099   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.770  12.987   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.365  12.356   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.261  11.282   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.590   9.896   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.434   8.364   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.812   6.871   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.677   5.597   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.995   4.966   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.143   3.939   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.828   2.432   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.464   4.800   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.102   8.251   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.392  14.480   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.306  11.135   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.456  -0.663   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.574  -1.287   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.441  -3.473   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -13.307  -5.658   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   59                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   58                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   57                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   56                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   52                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   52                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   49                                             
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31   50                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   29   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   55                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   54                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   25   50   52                                             
CONECT   50   49   30   51                                                  
CONECT   51   50                                                            
CONECT   52   49   17   23                                                  
CONECT   53   46                                                            
CONECT   54   42                                                            
CONECT   55   38                                                            
CONECT   56   14                                                            
CONECT   57   10                                                            
CONECT   58    6                                                            
CONECT   59    2                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₇₀O₇

Average Mass

807.1250 Da

Monoisotopic Mass

806.51215 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C(O)=CC2=C1C13CC=C(C)CCC=C(C)CCC=C(C)CCC4C(=C(OC4(C)C)C1=O)C(=O)C3(O)O2

InChI Identifier

InChI=1S/C52H70O7/c1-33(2)16-11-17-34(3)18-12-19-35(4)20-13-23-37(6)26-28-40-45-43(32-42(53)46(40)54)58-52(57)48(55)44-41-29-27-38(7)24-14-21-36(5)22-15-25-39(8)30-31-51(45,52)49(56)47(44)59-50(41,9)10/h16,18,20,22,24,26,30,32,41,53-54,57H,11-15,17,19,21,23,25,27-29,31H2,1-10H3

InChI Key

AEBYYCGUHSOWGE-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
Suillus tridentinus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Benzenoid
Dihydrofuran
Vinylogous ester
Ketone
Hemiacetal
Organoheterocyclic compound
Polyol
Oxacycle
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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	8.12	ALOGPS
logP	13.26	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	247.7 m³·mol⁻¹	ChemAxon
Polarizability	96 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione (NP0250077)

MOL for NP0250077 (21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione)

3D MOL for NP0250077 (21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione)

3D SDF for NP0250077 (21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione)

3D-SDF for NP0250077 (21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione)

PDB for NP0250077 (21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione)

3D PDB for NP0250077 (21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione)

SMILES for NP0250077 (21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione)

INCHI for NP0250077 (21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione)

Structure for NP0250077 (21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione)

3D Structure for NP0250077 (21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-17,22-dioxapentacyclo[16.10.1.0¹,²¹.0¹⁵,¹⁹.0²³,²⁸]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione)