NP-MRD: Showing NP-Card for n-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid (NP0216810)

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Record Information

Version

2.0

Created at

2022-09-05 16:55:38 UTC

Updated at

2022-09-05 16:55:39 UTC

NP-MRD ID

NP0216810

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid

Description

N-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. n-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid is found in Acacia concinna, Albizia inundata, Albizia julibrissin and Albizia procera. N-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181503162D          

 66 74  0  0  0  0            999 V2000
   10.1767    2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8426    1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0223    1.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3288    1.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946    0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4808   -0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3011   -0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6329   -1.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3264   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922   -1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4784   -2.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1443   -3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305   -3.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2963   -4.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760   -4.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419   -5.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695   -4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3240   -3.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378   -2.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833   -3.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630   -3.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   -2.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5565   -3.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110   -2.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -1.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5313   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8654   -1.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8402   -0.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881    0.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337    0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931   -0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2548    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   -0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742   -0.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    2.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    2.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    0.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0308    2.0677    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
  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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  1  0  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 37 44  1  0  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  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 48 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 42 59  1  0  0  0  0
 47 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 53 63  1  0  0  0  0
 39 64  1  0  0  0  0
 34 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
M  END

     RDKit          3D

141149  0  0  0  0  0  0  0  0999 V2000
    2.8974   -3.9431    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -3.5429    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -4.3924   -0.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   -2.2250   -0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -1.7282   -1.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0043   -0.4782   -1.6092 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7158   -0.6183   -1.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -0.3857   -2.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0230   -1.6578   -2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -1.6618   -1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -1.0233   -0.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7404   -1.9353    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    0.3758   -0.4888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0010    1.4657   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005    1.1732    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -0.1724    1.0734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5835   -0.1478    2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -1.1717    0.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8955   -1.0325   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979   -0.7077   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7519   -0.4810    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1652   -0.1578    0.7032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0156   -0.1167   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4337    0.3260   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1827    0.5736   -1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1878   -0.6986    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3778    1.6107    0.5910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6560    1.3005    1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2144    1.1740    1.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2286    2.3298    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    3.0500    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5057    2.4773   -0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899    1.3315    2.4599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9144    1.5466    3.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3518    0.1107    2.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7965   -0.5755    1.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7585   -2.0858    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    0.7181   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    1.9767   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    1.1019   -2.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    0.5040   -0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477    0.9840   -1.4880 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8678    1.3861   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151    0.3466    0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    0.8025    1.0390 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8634    0.7470    2.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.8987    3.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632   -0.2408    3.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7705   -1.0461    4.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7444   -0.9939    1.9270 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6239   -1.8091    2.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6840    0.9045    0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4353    0.9952   -0.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5406    2.2774   -0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2201    2.2699   -1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575    1.8454   -1.7967 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9282    0.6732   -2.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8756    1.5361   -0.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7211    2.6676    0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8420    0.4937    0.0732 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9724    0.2645    1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753    0.0461   -2.5434 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6546    0.3049   -2.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -1.4046   -2.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5413   -2.1947   -3.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8706   -4.4944    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -4.6510    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928   -1.5746    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -2.5328   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -0.1687   -2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -0.0890   -3.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004181503162D          

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M  END
> <DATABASE_ID>
NP0216810

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC1C(O)C(O)C(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)OC1OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)C5CC4(C(O)CC32C)C(=O)O5)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H75NO17/c1-21(50)49-32-36(57)35(56)26(20-62-41-38(34(55)25(52)19-61-41)66-40-37(58)33(54)24(51)18-60-40)63-39(32)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-22-23-15-43(2,3)31-17-48(23,42(59)65-31)29(53)16-47(22,46)8/h9,23-41,51-58H,10-20H2,1-8H3,(H,49,50)

> <INCHI_KEY>
HCPJVMUCDGEUPL-UHFFFAOYSA-N

> <FORMULA>
C48H75NO17

> <MOLECULAR_WEIGHT>
938.118

> <EXACT_MASS>
937.503499959

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
99.94405801383567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}acetamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
0.45781017733333373

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.379493901671097

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.919214608607275

> <JCHEM_PKA_STRONGEST_BASIC>
-3.517899775590175

> <JCHEM_POLAR_SURFACE_AREA>
272.61999999999995

> <JCHEM_REFRACTIVITY>
229.57950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      18.997   4.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.373   3.401   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.842   3.237   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      19.280   2.157   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      18.657   0.749   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.564  -0.495   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      21.095  -0.332   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.940  -1.903   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      19.848  -3.148   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.409  -2.067   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.786  -3.475   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.693  -4.720   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.069  -6.128   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.977  -7.372   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.353  -8.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.822  -8.944   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.198 -10.352   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.914  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.383  -7.863   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.538  -6.291   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.631  -5.047   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.099  -5.211   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.476  -6.619   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.944  -6.783   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.037  -5.539   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.506  -5.703   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.660  -4.131   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.753  -2.887   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.192  -3.967   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.815  -2.559   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.502  -0.823   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.125   0.585   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.218   1.829   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.687   1.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.063   0.257   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.532   0.093   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.624   1.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.000  -0.071   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.248   2.745   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.340   3.990   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.809   3.826   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.185   2.418   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.278   3.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.093   1.174   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.469  -0.234   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.938  -0.398   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.030   0.846   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.482   0.683   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.992  -0.864   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.413  -1.097   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.904  -2.557   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.063  -1.839   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.394   0.161   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.480   1.017   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.447   1.963   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.207   3.362   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.355   4.644   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       6.757   3.519   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.654   2.254   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.341   3.762   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.952   2.727   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       2.754   4.254   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.738   1.638   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      13.779   2.909   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.669   4.445   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.991   3.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29                                                            
CONECT   31   10   32                                                       
CONECT   32   31    5   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   64                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   44                                             
CONECT   38   37                                                            
CONECT   39   37   40   64                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   59                                             
CONECT   43   42                                                            
CONECT   44   42   37   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   59                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50   54   63                                                  
CONECT   54   53   55                                                       
CONECT   55   54   48   56   61                                             
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   42   47   60                                             
CONECT   60   59                                                            
CONECT   61   55   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   53                                                       
CONECT   64   39   34   65   66                                             
CONECT   65   64                                                            
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  148    0
END

View in JSmol

Synonyms

Value	Source
N-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0,.0,.0,.0,]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidate	Generator
N-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidate	Generator

Chemical Formula

C₄₈H₇₅NO₁₇

Average Mass

938.1180 Da

Monoisotopic Mass

937.50350 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)C(O)C(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)OC1OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)C5CC4(C(O)CC32C)C(=O)O5)C1(C)C

InChI Identifier

InChI=1S/C48H75NO17/c1-21(50)49-32-36(57)35(56)26(20-62-41-38(34(55)25(52)19-61-41)66-40-37(58)33(54)24(51)18-60-40)63-39(32)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-22-23-15-43(2,3)31-17-48(23,42(59)65-31)29(53)16-47(22,46)8/h9,23-41,51-58H,10-20H2,1-8H3,(H,49,50)

InChI Key

HCPJVMUCDGEUPL-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
Acacia concinna	LOTUS Database	35616633
Albizia inundata	LOTUS Database	35616633
Albizia julibrissin	LOTUS Database	35616633
Albizia procera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Caprolactone
Oxepane
Gamma butyrolactone
Oxane
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Polyol
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Organopnictogen compound
Organic oxide
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen 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	1.75	ALOGPS
logP	0.46	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	272.62 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	229.58 m³·mol⁻¹	ChemAxon
Polarizability	99.94 Å³	ChemAxon
Number of Rings	9	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 n-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid (NP0216810)

MOL for NP0216810 (n-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid)

3D MOL for NP0216810 (n-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid)

3D SDF for NP0216810 (n-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid)

3D-SDF for NP0216810 (n-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid)

PDB for NP0216810 (n-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid)

3D PDB for NP0216810 (n-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid)

SMILES for NP0216810 (n-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid)

INCHI for NP0216810 (n-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid)

Structure for NP0216810 (n-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid)

3D Structure for NP0216810 (n-{6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-2-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-10-yl}oxy)oxan-3-yl}ethanimidic acid)