NP-MRD: Showing NP-Card for [(1r,3as,3bs,5s,7s,9as,11ar)-5-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid (NP0239581)

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Record Information

Version

2.0

Created at

2022-09-06 23:12:40 UTC

Updated at

2022-09-06 23:12:40 UTC

NP-MRD ID

NP0239581

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3as,3bs,5s,7s,9as,11ar)-5-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

Description

[(2S,5S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-(sulfooxy)heptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-5-yl]oxidanesulfonic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. [(1r,3as,3bs,5s,7s,9as,11ar)-5-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid is found in Culcita novaeguineae. Based on a literature review very few articles have been published on [(2S,5S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-(sulfooxy)heptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-5-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201122D          

 52 56  0  0  1  0            999 V2000
    3.8055   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1701    0.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    0.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6064    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    1.4587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670    2.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6627    1.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1108    1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    1.1683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5428    1.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504    1.0230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9186    1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -2.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9281   -1.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -2.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -7.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -7.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461   -6.4251    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  1  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  1  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  6  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 12 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  1  0  0  0
  4 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  2  0  0  0  0
 49 52  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
    8.7916   -1.2075   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522    0.3024   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0404    0.7862    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360    0.8497    0.2002 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4684    0.3173   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    0.5719   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -0.0064    0.8117 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1745    0.5377    2.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    0.2183    1.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5739    1.6597    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    1.5376    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    0.0724    0.9358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4646   -0.1832    0.1316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7041   -0.0864    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -0.4846    0.1688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0958   -0.1391    0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    0.8449    0.0047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7835    2.0604    0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157    2.9328   -0.0189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3455    4.3623    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0397    2.5666    0.4190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9734    3.3726   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7432    4.3742    0.9190 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.2420    4.1282    2.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2208    4.1718    0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3573    5.9639    0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2258    1.1045    0.1902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4763    0.4437    1.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0767    0.4224   -0.4851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1811    0.4983   -1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -1.9132   -0.1434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8818   -2.7234   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -4.1915   -0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3597   -5.0659   -0.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110   -6.0365    0.2505 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3249   -5.3493    1.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497   -7.2662    0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731   -6.5552   -0.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -4.4022   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.3360   -1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -1.9678   -1.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8850   -0.9904   -2.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -1.5251   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -2.2996   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -1.9021    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921   -0.3875    0.1623 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9690    0.0983   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853    2.2395    0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9864    3.0228    1.5018 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.8209    3.9816    1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1152    2.0811    2.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    3.9745    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349   -1.6192   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123   -1.6244   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1703   -1.5579    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8989    0.6558   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9089    0.1549   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2211    1.8373    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9883    0.6001    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884    0.5458    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588   -0.8128   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    0.6559   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.6806   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    0.2009   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013   -1.1279    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.5534    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    0.6779    2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647   -0.1790    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -0.1756    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    2.1778    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    2.2643    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    2.1608    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    1.8564    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -0.5037    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    0.6547   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -0.8404    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.9497    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589    0.1142   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085    1.1001   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8899    5.0048   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    4.6090    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0530    2.8037    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5010    6.2062    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1263    0.9621   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5264   -0.5251    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2471    0.6114   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -2.4161    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201   -2.5516   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -2.5239    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -4.3476    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1982   -5.7773   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -4.4867    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -5.3720   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -3.6771   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -3.3717   -2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -0.8761   -2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.0385   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -1.4666   -3.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709   -3.2645   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -2.1569    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -2.3854   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695   -0.6581   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    1.0950   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.1548   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811    4.8292    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 26  1  0
 23 24  2  0
 23 25  2  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 15 31  1  0
 31 32  1  0
 32 33  1  0
 33 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  6
 33 34  1  0
 34 35  1  0
 35 38  1  0
 35 36  2  0
 35 37  2  0
  4 48  1  0
 48 49  1  0
 49 52  1  0
 49 50  2  0
 49 51  2  0
 46  9  1  0
 46 12  1  0
 43 13  1  0
 29 17  1  0
 41 31  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  1
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  6
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  1
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  1
 13 75  1  6
 14 76  1  0
 14 77  1  0
 15 78  1  6
 17 79  1  6
 19 80  1  6
 20 81  1  0
 20 82  1  0
 20 83  1  0
 21 84  1  1
 26 85  1  0
 27 86  1  6
 28 87  1  0
 29 88  1  6
 30 89  1  0
 31 90  1  1
 32 91  1  0
 32 92  1  0
 33 93  1  1
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 47105  1  0
 47106  1  0
 47107  1  0
 38 94  1  0
 52108  1  0
M  END


  Mrv1652309072201122D          

 52 56  0  0  1  0            999 V2000
    3.8055   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1701    0.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    0.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6064    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    1.4587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670    2.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6627    1.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1108    1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    1.1683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5428    1.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504    1.0230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9186    1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -2.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9281   -1.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -2.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -7.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -7.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461   -6.4251    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  1  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  1  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  6  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 12 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  1  0  0  0
  4 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  2  0  0  0  0
 49 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H]4O)C4C[C@H](CC[C@]4(C)C3=CC[C@]12C)OS(O)(=O)=O)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O16S3/c1-17(2)26(48-51(39,40)41)10-7-18(3)22-8-9-23-21-16-27(46-31-29(35)28(34)30(19(4)45-31)49-52(42,43)44)25-15-20(47-50(36,37)38)11-13-33(25,6)24(21)12-14-32(22,23)5/h12,17-23,25-31,34-35H,7-11,13-16H2,1-6H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/t18-,19-,20+,21+,22-,23+,25?,26+,27+,28-,29-,30-,31+,32-,33-/m1/s1

> <INCHI_KEY>
WMAGEOMJWFXWPG-ZAVMRGOISA-N

> <FORMULA>
C33H56O16S3

> <MOLECULAR_WEIGHT>
804.98

> <EXACT_MASS>
804.273049245

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
83.09982112523292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,5S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-(sulfooxy)heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
-0.48490306394083954

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.5398783468661579

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0926050769860156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.71084143862974

> <JCHEM_POLAR_SURFACE_AREA>
249.71999999999994

> <JCHEM_REFRACTIVITY>
184.64650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,5S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-(sulfooxy)heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.104 -11.569   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.468  -8.926   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.384   0.461   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.377  -0.716   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.893  -0.445   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.886  -1.622   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.416   1.003   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.932   1.274   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      18.455   2.723   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      18.978   4.171   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      19.904   2.200   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.007   3.246   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.423   2.181   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.947   3.629   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.907   1.910   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.915   3.087   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0      17.355  -4.248   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0      16.178  -5.241   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      18.532  -3.255   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      18.348  -5.425   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.053 -11.147   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0       4.633 -12.574   0.000  0.00  0.00           S+0
HETATM   50  O   UNK     0       5.213 -14.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.206 -13.154   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.059 -11.994   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   46                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   46                                                  
CONECT   13   12   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   21   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   17   30                                                  
CONECT   30   29                                                            
CONECT   31   15   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   33   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   31   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   13   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   12    9   47                                             
CONECT   47   46                                                            
CONECT   48    4   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
[(2S,5S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-(sulfooxy)heptan-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-5-yl]oxidanesulfonate	Generator
[(2S,5S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulphooxy)oxan-2-yl]oxy}-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-(sulphooxy)heptan-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-5-yl]oxidanesulphonate	Generator
[(2S,5S,8S,10S,11S,14R,15R)-8-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-(sulphooxy)oxan-2-yl]oxy}-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-(sulphooxy)heptan-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-5-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₃H₅₆O₁₆S₃

Average Mass

804.9800 Da

Monoisotopic Mass

804.27305 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H]4O)C4C[C@H](CC[C@]4(C)C3=CC[C@]12C)OS(O)(=O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C33H56O16S3/c1-17(2)26(48-51(39,40)41)10-7-18(3)22-8-9-23-21-16-27(46-31-29(35)28(34)30(19(4)45-31)49-52(42,43)44)25-15-20(47-50(36,37)38)11-13-33(25,6)24(21)12-14-32(22,23)5/h12,17-23,25-31,34-35H,7-11,13-16H2,1-6H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/t18-,19-,20+,21+,22-,23+,25?,26+,27+,28-,29-,30-,31+,32-,33-/m1/s1

InChI Key

WMAGEOMJWFXWPG-ZAVMRGOISA-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
Culcita novaeguineae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholane-skeleton
Bile acid, alcohol, or derivatives
Sulfated steroid skeleton
Diterpenoid
Steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide sulfate
Monosaccharide
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
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	-0.48	ChemAxon
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	249.72 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	184.65 m³·mol⁻¹	ChemAxon
Polarizability	83.1 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

102284846

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3as,3bs,5s,7s,9as,11ar)-5-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid (NP0239581)

MOL for NP0239581 ([(1r,3as,3bs,5s,7s,9as,11ar)-5-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D MOL for NP0239581 ([(1r,3as,3bs,5s,7s,9as,11ar)-5-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D SDF for NP0239581 ([(1r,3as,3bs,5s,7s,9as,11ar)-5-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D-SDF for NP0239581 ([(1r,3as,3bs,5s,7s,9as,11ar)-5-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

PDB for NP0239581 ([(1r,3as,3bs,5s,7s,9as,11ar)-5-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D PDB for NP0239581 ([(1r,3as,3bs,5s,7s,9as,11ar)-5-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

SMILES for NP0239581 ([(1r,3as,3bs,5s,7s,9as,11ar)-5-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

INCHI for NP0239581 ([(1r,3as,3bs,5s,7s,9as,11ar)-5-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

Structure for NP0239581 ([(1r,3as,3bs,5s,7s,9as,11ar)-5-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D Structure for NP0239581 ([(1r,3as,3bs,5s,7s,9as,11ar)-5-{[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-[(2r,5s)-6-methyl-5-(sulfooxy)heptan-2-yl]-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)