NP-MRD: Showing NP-Card for 2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol (NP0329930)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 14:48:18 UTC

Updated at

2022-09-12 14:48:18 UTC

NP-MRD ID

NP0329930

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

Description

2-[(3,5-Dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. 2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol is found in Paris polyphylla. Based on a literature review very few articles have been published on 2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122216482D          

 52 58  0  0  0  0            999 V2000
    3.1432   -3.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -4.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7625   -0.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0938   -0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    1.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2451    0.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025   -0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2225   -0.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7111   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3798   -1.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8685   -2.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5372   -3.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6885   -2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1772   -3.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0198   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8398   -1.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5311   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8624   -0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0712   -1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5599   -2.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 22 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 13 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 12 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
  7 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
   10.1175    3.3292   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2397    2.1292   -0.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3576    1.9536    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6840    1.7149    1.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7343    0.9229   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438   -0.3056   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940   -0.1615   -1.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3236    0.0976   -2.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578    0.6245   -0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    0.2032   -0.1978 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0342    0.0449    1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -1.1213    1.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7137   -0.5595    0.8926 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0005   -0.2068    2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330    0.4979    1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    0.2239    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    0.9608    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    0.0488   -0.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9460   -0.4584    1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    0.0519    1.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2693    0.7016    2.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    1.1529    2.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7700    2.5981    2.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125    2.8231    1.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138    0.2261    2.6666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8073    0.8530    2.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488   -0.3958    1.2675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8183    0.5566    0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0177    0.4395   -0.3994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7559    1.5682   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9833    1.6144   -0.6466 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9933    1.9120    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3330    0.3548   -1.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5158    0.5831   -2.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2926   -0.0324   -2.3937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5884    0.5559   -3.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8948    0.3785   -1.8818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0111   -0.5496   -2.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041   -1.0411    1.0909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1969   -1.7287   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -1.0259   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -1.7641   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655   -0.7730   -0.3214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8065   -0.1388   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -1.4719    0.1688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4858   -2.0958   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -2.8784   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -2.0311    0.2163 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5656   -2.9902    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052   -1.1997   -0.7623 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8700   -1.5551   -0.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2177   -2.4272   -1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1719    3.0348   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182    4.0917    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    3.7327   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.3927   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7044    1.1734    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0841    2.9467    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7672    0.7351    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8038    0.7463   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.1110   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4205   -1.1833   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0041   -0.5440    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339    0.6573   -2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    0.9112   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    0.9933    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859   -0.1636    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -1.5633    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623    0.4099    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -1.1586    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308    0.3991    2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    1.2442    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    1.6139    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    1.6263   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    0.7247   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023    0.7204    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3352    1.2182    3.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7462    2.8519    2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278    3.2830    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981    3.7437    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926   -0.6281    3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5427    0.1815    2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4818   -1.1358    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6204   -0.4229   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0180    2.5093   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6493    1.5218    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0635    3.0330    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0039    1.5659    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5512   -0.4368   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3271    0.4541   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3486   -1.1319   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4744    1.0059   -3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6805    1.3698   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2103   -1.4585   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033   -1.7431    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -1.1827   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -1.7948   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -0.6700   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -2.5500   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -2.2375    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -0.9212   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572    0.4553   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    0.5568   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -2.3300    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -2.7626   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -1.3075   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255   -3.6782    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -3.3498   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527   -3.6078    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -3.6922    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -2.4728    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   -1.1713   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2914   -1.9231    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.7587   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -3.3381   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.9062   -2.6832 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  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  2  0
 16 17  1  0
 17 18  1  0
 18 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  1
 48 50  1  0
 50 51  1  0
 51 52  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 27 39  1  0
 39 40  1  0
 51  7  1  0
 39 20  1  0
 50 10  1  0
 37 29  1  0
 48 12  1  0
 45 13  1  0
 43 16  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  1
  3 57  1  0
  3 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  8 64  1  0
 10 65  1  6
 11 66  1  0
 11 67  1  0
 12 68  1  1
 13 69  1  6
 14 70  1  0
 14 71  1  0
 15 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  6
 41 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
 44101  1  0
 44102  1  0
 44103  1  0
 45104  1  1
 46105  1  0
 46106  1  0
 47107  1  0
 47108  1  0
 49109  1  0
 49110  1  0
 49111  1  0
 50112  1  6
 51113  1  1
 52114  1  0
 52115  1  0
 52116  1  0
 20 76  1  6
 22 77  1  1
 23 78  1  0
 23 79  1  0
 24 80  1  0
 25 81  1  1
 26 82  1  0
 27 83  1  1
 29 84  1  1
 31 85  1  6
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  1
 34 90  1  0
 35 91  1  6
 36 92  1  0
 37 93  1  6
 38 94  1  0
 39 95  1  1
 40 96  1  0
M  END


  Mrv1652309122216482D          

 52 58  0  0  0  0            999 V2000
    3.1432   -3.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -4.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7625   -0.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0938   -0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    1.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2451    0.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025   -0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2225   -0.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7111   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3798   -1.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8685   -2.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5372   -3.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6885   -2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1772   -3.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0198   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8398   -1.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5311   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8624   -0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0712   -1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5599   -2.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 22 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 13 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 12 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
  7 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O13/c1-18(16-40)8-13-39(47)19(2)28-26(52-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)49-36-33(46)34(30(43)27(17-41)50-36)51-35-32(45)31(44)29(42)20(3)48-35/h6,18-20,22-36,40-47H,7-17H2,1-5H3

> <INCHI_KEY>
HLNIXNXGLLAMGD-UHFFFAOYSA-N

> <FORMULA>
C39H64O13

> <MOLECULAR_WEIGHT>
740.928

> <EXACT_MASS>
740.434692121

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.96973634718282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_LOGP>
1.2708405569999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.107230799750534

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.590699479475905

> <JCHEM_PKA_STRONGEST_BASIC>
-1.741076714305534

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999998

> <JCHEM_REFRACTIVITY>
187.05890000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       5.867  -7.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.529  -6.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.200  -7.087   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.209  -8.627   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.521  -4.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.850  -3.992   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.290  -6.006   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.002  -2.725   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.090  -1.485   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.708  -0.074   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.796   1.167   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.415   2.577   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      22.239   0.095   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.858   1.506   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      23.151  -1.145   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      24.682  -0.976   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      25.594  -2.217   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      24.976  -3.627   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      25.888  -4.868   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.269  -6.278   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.419  -4.698   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      28.331  -5.939   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      28.037  -3.288   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      29.568  -3.118   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      27.125  -2.047   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      27.743  -0.637   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      22.533  -2.556   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      23.445  -3.797   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   51                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   50                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   48                                                  
CONECT   13   12   14   45                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   41                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   29   38                                                  
CONECT   38   37                                                            
CONECT   39   27   20   40                                                  
CONECT   40   39                                                            
CONECT   41   18   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   16   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   13   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   12   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   10   51                                                  
CONECT   51   50    7   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₄O₁₃

Average Mass

740.9280 Da

Monoisotopic Mass

740.43469 Da

IUPAC Name

2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CO)CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C39H64O13/c1-18(16-40)8-13-39(47)19(2)28-26(52-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)49-36-33(46)34(30(43)27(17-41)50-36)51-35-32(45)31(44)29(42)20(3)48-35/h6,18-20,22-36,40-47H,7-17H2,1-5H3

InChI Key

HLNIXNXGLLAMGD-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
Paris polyphylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Diterpene glycoside
Furostane-skeleton
22-hydroxysteroid
Diterpenoid
Hydroxysteroid
Terpene glycoside
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Organoheterocyclic compound
Polyol
Acetal
Oxacycle
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
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	1.27	ChemAxon
pKa (Strongest Acidic)	11.59	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	187.06 m³·mol⁻¹	ChemAxon
Polarizability	82.97 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

163043059

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol (NP0329930)

MOL for NP0329930 (2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol)

3D MOL for NP0329930 (2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol)

3D SDF for NP0329930 (2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol)

3D-SDF for NP0329930 (2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol)

PDB for NP0329930 (2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol)

3D PDB for NP0329930 (2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol)

SMILES for NP0329930 (2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol)

INCHI for NP0329930 (2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol)

Structure for NP0329930 (2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol)

3D Structure for NP0329930 (2-[(3,5-dihydroxy-2-{[6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol)