NP-MRD: Showing NP-Card for 6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one (NP0234830)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 17:07:06 UTC

Updated at

2022-09-06 17:07:06 UTC

NP-MRD ID

NP0234830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one

Description

6-(10,14-Dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one is found in Tarenna gracilipes. 6-(10,14-Dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520042D          

 57 63  0  0  0  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042    4.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    4.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9791    4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4855    5.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3027    5.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8091    5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6263    5.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136    4.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4309    4.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1073    3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4182    2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    3.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -0.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    2.9114    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 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
 13 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
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 22 44  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  0  0  0  0
 36 46  1  0  0  0  0
 46 47  1  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
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 47 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

127133  0  0  0  0  0  0  0  0999 V2000
    2.4034    1.6124   -2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    1.0869   -0.8247 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0857    1.0980   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    0.7104    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133    0.8768    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513    1.2677   -1.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3550    0.5694    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646   -0.8538    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    1.4937    2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6062    0.7747    0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    0.0325   -0.5847 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9899   -0.8341   -0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0651   -0.1631    0.3409 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1988   -0.5580    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3890   -1.9202    1.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0347    1.3201    0.2834 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3795    1.7635    0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4364    1.8923   -0.9851 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3965    2.4165   -1.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5739    0.8517   -1.6886 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4744    0.0590   -2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -0.1975   -0.5694 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0954   -0.6246    0.8580 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3327    0.4217    1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -1.3670    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -0.6857    0.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5574    0.6218    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -1.4774    0.2174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2976   -1.2555    1.4887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5652   -1.7312    2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -2.1441    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279   -1.9340    0.1546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5939   -1.1884    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179    0.0773    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287   -2.1210    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5141   -0.9286   -0.5891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0808    0.3590   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4523    0.3330   -0.4189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9618    0.8670    0.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2861    0.4523    0.8532 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9703    0.9939    2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9696    2.3862    2.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0933    0.9330   -0.3399 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3569   -0.1522   -1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2259    1.9318   -1.0828 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9172    2.3481   -2.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9842    1.1971   -1.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9858    2.1057   -1.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877   -1.0339   -1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909   -0.5186   -1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458   -1.3939   -1.0240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7822   -2.4147   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -1.1794   -1.0124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6903   -0.0677   -1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    0.3981   -1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -0.5289   -0.9167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5336   -1.8547   -1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492    2.3036   -2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    2.2974   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    0.8277   -3.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    1.8879   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056    0.4041   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537    2.1092   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -0.3506    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    1.4220    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1148   -1.3261    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -0.8086    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308   -1.4733    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314    1.1333    2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1462    2.5355    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2741    1.4362    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886   -0.6329   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805   -0.5552   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2341   -0.3011    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0401    0.0409    2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2062   -2.2481    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5872    1.7931    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3298    2.7162    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7564    2.7165   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0368    3.2050   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8693    1.2933   -2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994   -0.8810   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264   -0.9282   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -1.3896    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.1531    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -1.1496    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856   -2.4505    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    1.0786    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    0.4122    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    1.3949    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -2.5787    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -0.2323    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.6958    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277   -3.2023    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -1.9950    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -2.9648   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6498    0.7810    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    0.6014    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -0.1435    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863   -3.1552    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4208   -2.1079    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1737   -1.8016    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3942   -1.6371   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8204   -0.7118   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2926   -0.6490    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0048    0.6188    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4466    0.5808    2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2509    2.7058    2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0465    1.4140   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8918    0.1761   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9831    2.7524   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3532    3.0128   -2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2257    0.5795   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3427    2.2728   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516   -2.0539   -2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4692   -0.3794   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -0.5127   -2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093    0.5439   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -2.3767   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -3.3923   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159   -0.3437   -2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    0.7823   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    0.4576   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.4258   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -1.8135   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -2.0353   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -2.7118   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 51  1  0
 51 52  1  6
 53 52  1  6
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  6
 51 50  1  0
 50 49  1  0
 49 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 36 33  1  0
 33 34  1  0
 33 35  1  0
 20 11  1  0
 56 22  1  0
 47 38  1  0
 56 26  1  0
 53 28  1  0
 33 32  1  0
 53 51  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  1
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
  9 70  1  0
  9 71  1  0
 11 72  1  6
 13 73  1  6
 14 74  1  0
 14 75  1  0
 15 76  1  0
 16 77  1  1
 17 78  1  0
 18 79  1  1
 19 80  1  0
 20 81  1  6
 21 82  1  0
 22 83  1  6
 23 84  1  6
 24 85  1  0
 25 86  1  0
 25 87  1  0
 27 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  6
 29 92  1  1
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  6
 52119  1  0
 52120  1  0
 54121  1  0
 54122  1  0
 55123  1  0
 55124  1  0
 57125  1  0
 57126  1  0
 57127  1  0
 50117  1  0
 50118  1  0
 49115  1  0
 49116  1  0
 36103  1  6
 38104  1  6
 40105  1  1
 41106  1  0
 41107  1  0
 42108  1  0
 43109  1  1
 44110  1  0
 45111  1  1
 46112  1  0
 47113  1  6
 48114  1  0
 34 97  1  0
 34 98  1  0
 34 99  1  0
 35100  1  0
 35101  1  0
 35102  1  0
M  END


  Mrv1533004171520042D          

 57 63  0  0  0  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042    4.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    4.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9791    4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4855    5.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3027    5.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8091    5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6263    5.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136    4.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4309    4.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1073    3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4182    2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    3.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -0.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    2.9114    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 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
 13 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
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 22 44  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  0  0  0  0
 36 46  1  0  0  0  0
 46 47  1  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
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 47 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(=O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1C(O)CC2(C)C3C(O)CC4C5(CC35CCC12C)CCC(OC1OC(CO)C(O)C(O)C1O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O15/c1-19(8-9-25(47)38(4,5)57-36-33(53)31(51)29(49)23(17-44)55-36)27-21(46)15-40(7)34-20(45)14-24-37(2,3)26(56-35-32(52)30(50)28(48)22(16-43)54-35)10-11-41(24)18-42(34,41)13-12-39(27,40)6/h19-24,26-36,43-46,48-53H,8-18H2,1-7H3

> <INCHI_KEY>
DFDNICKFFXMJLY-UHFFFAOYSA-N

> <FORMULA>
C42H70O15

> <MOLECULAR_WEIGHT>
815.007

> <EXACT_MASS>
814.471471554

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
89.38017173050258

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.18844961099999963

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43016224019458

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908989569588565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
201.57010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.792   4.698   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.941   8.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.373   6.395   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.102   8.556   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.628   8.346   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.573   9.561   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      21.098   9.351   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.044  10.567   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.569  10.356   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      21.679   7.924   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      23.204   7.714   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.734   6.708   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.314   5.282   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.208   6.919   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.263   5.703   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.162  -0.181   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.357   3.715   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.873   3.444   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.866   4.621   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.382   4.350   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.905   2.902   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.343   6.070   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.335   7.247   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.827   6.341   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.304   7.789   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.834   5.164   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.682   5.435   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    2   23   44                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   44                                             
CONECT   27   26                                                            
CONECT   28   26   29   41                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   32   40   41                                             
CONECT   40   39   41                                                       
CONECT   41   40   28   39   42                                             
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   22   26   45                                             
CONECT   45   44                                                            
CONECT   46   36   47                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   47   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₀O₁₅

Average Mass

815.0070 Da

Monoisotopic Mass

814.47147 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1C(O)CC2(C)C3C(O)CC4C5(CC35CCC12C)CCC(OC1OC(CO)C(O)C(O)C1O)C4(C)C

InChI Identifier

InChI=1S/C42H70O15/c1-19(8-9-25(47)38(4,5)57-36-33(53)31(51)29(49)23(17-44)55-36)27-21(46)15-40(7)34-20(45)14-24-37(2,3)26(56-35-32(52)30(50)28(48)22(16-43)54-35)10-11-41(24)18-42(34,41)13-12-39(27,40)6/h19-24,26-36,43-46,48-53H,8-18H2,1-7H3

InChI Key

DFDNICKFFXMJLY-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
Tarenna gracilipes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpene saponin
Triterpene glycoside
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
24-oxosteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
7-hydroxysteroid
16-hydroxysteroid
Hydroxysteroid
Oxosteroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Fatty acyl
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Polyol
Organoheterocyclic compound
Acetal
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Primary alcohol
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	-0.24	ALOGPS
logP	-0.19	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	256.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	201.57 m³·mol⁻¹	ChemAxon
Polarizability	89.38 Å³	ChemAxon
Number of Rings	7	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 6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one (NP0234830)

MOL for NP0234830 (6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one)

3D MOL for NP0234830 (6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one)

3D SDF for NP0234830 (6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one)

3D-SDF for NP0234830 (6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one)

PDB for NP0234830 (6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one)

3D PDB for NP0234830 (6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one)

SMILES for NP0234830 (6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one)

INCHI for NP0234830 (6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one)

Structure for NP0234830 (6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one)

3D Structure for NP0234830 (6-(10,14-dihydroxy-7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl)-2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one)