NP-MRD: Showing NP-Card for 6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-hexahydroinden-4-one (NP0298297)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 09:26:14 UTC

Updated at

2022-09-10 09:26:15 UTC

NP-MRD ID

NP0298297

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-hexahydroinden-4-one

Description

6-[4-({3,4-Dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-octahydro-1H-inden-4-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-octahydro-1H-inden-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102211262D          

 64 68  0  0  0  0            999 V2000
    2.0701   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    1.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    4.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934    3.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1925    1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    3.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    3.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669    3.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5041    3.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3286    3.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7159    3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778    0.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9277    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5404    3.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9776    3.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168    4.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540    5.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    4.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    5.3761    0.0000 O   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  2  0  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  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 51 59  1  0  0  0  0
 59 60  1  0  0  0  0
 49 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 45 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

142146  0  0  0  0  0  0  0  0999 V2000
   -2.0762    4.4109   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    3.9275   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    4.9310   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    2.6403   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0759    2.0572   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025    1.0451    0.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1660    1.5632    1.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3063    1.5086    2.2209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0864    0.8969    3.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3057    0.5237    3.9935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1600   -0.2681    5.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1774    1.7194    4.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7831    2.3239    5.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1966    2.7116    3.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0079    2.1766    2.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995    2.9217    2.5926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9750    3.7066    1.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -0.2320   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -1.2967    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -0.4999   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -1.7926   -1.3168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8051   -2.6519   -2.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -3.4394   -1.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -2.6226   -3.7331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8303   -3.9865   -4.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676   -1.6133   -4.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -0.8611   -5.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -1.0747   -4.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   -2.3116   -3.9473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1502   -2.2825   -2.7496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1202   -1.5289   -3.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -1.5897   -1.5472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4334   -0.1879   -1.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -1.9971   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -1.9216   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -2.9979    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -4.2983    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -3.0594    0.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2855   -4.1008   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242   -3.9018   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -4.8494   -2.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -6.1439   -2.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -4.6102   -4.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -1.8012   -0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -1.3286    0.8898 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3207   -1.3089    0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560   -0.5338    1.1612 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2798   -0.9622    2.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826    0.9574    1.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3411    1.6057    2.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323    2.4992    1.8149 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0424    3.7691    2.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140    4.7576    1.8759 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0526    5.7558    3.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2626    4.3746    1.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4730    4.7557    0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    2.9669    1.6330 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9594    2.9021    2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769    2.1317    2.3992 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0177    0.8023    2.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    1.1640    1.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8894    1.7440   -0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -0.0408    1.3900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3454   -0.0770    2.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    4.9485    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    5.0348   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    3.5455   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958    5.0299    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    5.9452   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426    4.6415   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    1.9835   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8387    2.8454   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017    1.5418   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3958    0.7400    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1775    1.0357    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8641   -0.1050    3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192   -0.6154    5.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8173   -1.1516    5.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4133    0.3524    6.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2064    1.3296    4.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5752    2.4635    6.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472    3.6514    3.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7173    2.7682    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168    3.3300    3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9184    3.9212    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -2.2367    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246   -1.0075    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694   -1.5010    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204    0.2090   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -2.3497   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427   -4.4203   -3.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273   -4.6134   -4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -3.8904   -5.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -0.8703   -3.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462   -2.0772   -5.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -1.1782   -6.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    0.2428   -5.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -1.2041   -5.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -0.1752   -4.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -3.1410   -4.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163   -3.3005   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -0.4366   -3.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006   -1.6684   -4.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -1.9315   -2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    0.0945   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -2.9928   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -1.3025    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -1.0085   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -4.0650    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -4.5164   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -5.1044    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -3.4094    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -5.0745   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -4.0515   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -2.9513   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -6.5733   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228   -6.8860   -3.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -6.1251   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -4.5892   -4.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -3.6495   -4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -5.4540   -4.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -2.1225    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837   -0.6565    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -0.1735    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6677   -1.8931    2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3296   -1.2971    2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    1.2636    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    2.4976    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189    5.3299    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7567    5.3671    3.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768    5.8911    3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    6.6846    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209    5.0195    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4220    4.5794   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683    2.5101    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4742    2.1259    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7794    2.4631    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3405    0.3465    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561    1.9533    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878    1.9687   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470    0.1666    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.8707    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
  6 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 41 43  1  0
 38 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 49 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
  8 16  1  0
 16 17  1  0
 16 14  1  0
 14 15  1  0
 14 12  1  0
 12 13  1  0
 12 10  1  0
 32 21  1  0
 63 45  1  0
 29 24  1  0
 59 51  1  0
 11 77  1  0
 11 78  1  0
 11 79  1  0
 10 76  1  6
  8 75  1  6
  6 74  1  1
  5 72  1  0
  5 73  1  0
  4 71  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  3 68  1  0
  3 69  1  0
  3 70  1  0
 19 86  1  0
 19 87  1  0
 19 88  1  0
 20 89  1  0
 21 90  1  1
 25 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  0
 26 95  1  0
 27 96  1  0
 27 97  1  0
 28 98  1  0
 28 99  1  0
 29100  1  6
 30101  1  1
 31102  1  0
 31103  1  0
 31104  1  0
 33105  1  0
 34106  1  0
 34107  1  0
 35108  1  0
 37109  1  0
 37110  1  0
 37111  1  0
 38112  1  1
 39113  1  0
 39114  1  0
 40115  1  0
 42116  1  0
 42117  1  0
 42118  1  0
 43119  1  0
 43120  1  0
 43121  1  0
 45122  1  1
 47123  1  6
 48124  1  0
 48125  1  0
 48126  1  0
 49127  1  6
 51128  1  6
 53129  1  6
 54130  1  0
 54131  1  0
 54132  1  0
 55133  1  1
 56134  1  0
 57135  1  6
 58136  1  0
 59137  1  1
 60138  1  0
 61139  1  1
 62140  1  0
 63141  1  6
 64142  1  0
 16 84  1  1
 17 85  1  0
 14 82  1  1
 15 83  1  0
 12 80  1  1
 13 81  1  0
M  END


  Mrv1652309102211262D          

 64 68  0  0  0  0            999 V2000
    2.0701   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    1.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    4.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934    3.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1925    1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    3.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    3.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669    3.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5041    3.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3286    3.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7159    3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778    0.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9277    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5404    3.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9776    3.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168    4.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540    5.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    4.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    5.3761    0.0000 O   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  2  0  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  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 51 59  1  0  0  0  0
 59 60  1  0  0  0  0
 49 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 45 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298297

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC(CC=C(C)C)C(C)=CC2C(=O)C3(C)CCCC3C(C)C2(O)CC=C(C)C(CC=C(C)C)OC2OC(C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O16/c1-22(2)14-16-32(62-45-41(56)38(53)42(29(10)61-45)64-46-40(55)37(52)35(50)28(9)60-46)24(5)18-20-48(58)26(7)30-13-12-19-47(30,11)43(57)31(48)21-25(6)33(17-15-23(3)4)63-44-39(54)36(51)34(49)27(8)59-44/h14-15,18,21,26-42,44-46,49-56,58H,12-13,16-17,19-20H2,1-11H3

> <INCHI_KEY>
NSBJXDGZGSSJJM-UHFFFAOYSA-N

> <FORMULA>
C48H78O16

> <MOLECULAR_WEIGHT>
911.136

> <EXACT_MASS>
910.528986432

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.92562845781346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-octahydro-1H-inden-4-one

> <JCHEM_LOGP>
3.5624870736666656

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21152735571405

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.763631395039779

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61218260882677

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999992

> <JCHEM_REFRACTIVITY>
236.84030000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-hexahydroinden-4-one

> <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       3.864  -5.627   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198  -4.857   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.531  -5.627   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198  -3.317   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531  -2.547   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.199  -1.007   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.533  -0.237   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.866  -1.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.200  -0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.866  -2.547   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.200  -3.317   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.533  -3.317   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.533  -4.857   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.199  -2.547   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.865  -3.317   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864  -1.007   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.530  -0.237   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.036   0.541   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.403   3.667   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.680   4.919   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.219   4.865   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.035   6.171   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.312   7.531   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.574   6.117   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.297   4.758   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.836   4.704   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.559   3.344   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.743   2.038   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.098   3.290   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.390   7.423   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.930   7.370   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.653   6.010   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.192   5.956   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.915   4.596   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.008   7.262   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.547   7.208   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      16.270   5.849   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.454   4.543   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      16.177   3.183   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.361   1.877   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.716   3.129   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      18.439   1.769   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      18.532   4.435   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      20.071   4.381   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      17.809   5.795   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      18.625   7.101   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      13.285   8.622   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      14.101   9.928   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      11.746   8.676   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      11.023  10.035   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    8   17                                                  
CONECT   17   16                                                            
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   29                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   21   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   38   45                                                       
CONECT   45   44   46   63                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   61                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   59                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   51   60                                                  
CONECT   60   59                                                            
CONECT   61   49   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   45   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₈O₁₆

Average Mass

911.1360 Da

Monoisotopic Mass

910.52899 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC(CC=C(C)C)C(C)=CC2C(=O)C3(C)CCCC3C(C)C2(O)CC=C(C)C(CC=C(C)C)OC2OC(C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C48H78O16/c1-22(2)14-16-32(62-45-41(56)38(53)42(29(10)61-45)64-46-40(55)37(52)35(50)28(9)60-46)24(5)18-20-48(58)26(7)30-13-12-19-47(30,11)43(57)31(48)21-25(6)33(17-15-23(3)4)63-44-39(54)36(51)34(49)27(8)59-44/h14-15,18,21,26-42,44-46,49-56,58H,12-13,16-17,19-20H2,1-11H3

InChI Key

NSBJXDGZGSSJJM-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

Not Available

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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.56	ChemAxon
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	236.84 m³·mol⁻¹	ChemAxon
Polarizability	99.93 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

74000058

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-hexahydroinden-4-one (NP0298297)

MOL for NP0298297 (6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-hexahydroinden-4-one)

3D MOL for NP0298297 (6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-hexahydroinden-4-one)

3D SDF for NP0298297 (6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-hexahydroinden-4-one)

3D-SDF for NP0298297 (6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-hexahydroinden-4-one)

PDB for NP0298297 (6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-hexahydroinden-4-one)

3D PDB for NP0298297 (6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-hexahydroinden-4-one)

SMILES for NP0298297 (6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-hexahydroinden-4-one)

INCHI for NP0298297 (6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-hexahydroinden-4-one)

Structure for NP0298297 (6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-hexahydroinden-4-one)

3D Structure for NP0298297 (6-[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,7-dimethylocta-2,6-dien-1-yl]-5-{2,6-dimethyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hepta-1,5-dien-1-yl}-6-hydroxy-3a,7-dimethyl-hexahydroinden-4-one)