NP-MRD: Showing NP-Card for (2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0250562)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 13:24:52 UTC

Updated at

2022-09-07 13:24:52 UTC

NP-MRD ID

NP0250562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Description

CHEMBL451421 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. (2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol is found in Dracaena concinna and Ornithogalum thyrsoides. Based on a literature review very few articles have been published on CHEMBL451421.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072215242D          

 50 57  0  0  1  0            999 V2000
    4.1729   -6.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263   -5.9377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2560   -5.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -4.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3390   -3.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -3.7260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1451   -2.9888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5985   -2.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -1.5622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4046   -1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -0.7771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2107   -0.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -0.2316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7820   -0.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3688    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017   -0.0783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9172    0.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875   -0.6912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8104   -0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6245   -0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157   -0.9588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7298   -1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787   -1.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008   -1.2712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8251   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679   -0.8924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1523   -1.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5976   -1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990   -1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -0.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6815   -0.8729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0518   -1.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -2.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -3.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -4.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7852   -5.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -4.4153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4324   -5.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -4.5591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9862   -3.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9032   -5.2963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7268   -5.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499   -5.9856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8202   -6.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  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  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 29  1  6  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
 14 37  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  6  0  0  0
  7 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  1  0  0  0
  4 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END

     RDKit          3D

110117  0  0  0  0  0  0  0  0999 V2000
   -6.5204    2.4401    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3357    1.8689    1.8624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4385    0.8343    1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762   -0.3658    1.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8172   -1.2702    1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265   -1.7527    0.2248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9355   -1.5329   -0.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7317   -0.6226   -1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    0.4808   -0.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0247    1.6507   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    2.1325   -2.1126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9708    1.2605   -2.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    2.5159   -2.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    2.1676   -1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    3.1296   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993    2.8220   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    1.4622   -0.6962 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6572    1.0476    0.2303 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8480    1.9180    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    1.0004    1.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0845    1.3316    0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811    0.1334    0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8934    0.5222   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0928    0.8684    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4524   -0.4601    1.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7429   -0.3624    1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3060   -0.9408    1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -0.4693    1.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -0.5768   -0.4308 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0263   -2.0018   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -0.3621    0.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2253   -0.2464   -0.3121 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4146   -0.2500   -1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -1.2839    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -0.9636   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    0.4660   -0.4714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7541    0.7667   -1.3195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7253   -0.1375   -2.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164   -2.7274   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -3.3034   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -3.9464   -0.9949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2609   -3.9134   -1.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104   -3.2772    0.3010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8610   -3.6223    0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0837   -0.8995    2.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0804   -1.3570    1.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6602    0.1252    3.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0025   -0.2138    3.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6432    1.5169    2.4961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9944    2.4074    3.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766    3.0675    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4172    3.1214    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7711    1.6631   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006    2.7051    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -0.1893    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078   -1.3422   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -1.1894    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    0.3976    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113    1.2565   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    2.4831   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    3.0696   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440    1.3958   -2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    2.0676   -3.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    3.6259   -2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    4.1654   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    2.7185    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    3.5759   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    1.4772   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    0.8872    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    2.1049   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    2.8774    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890    1.0546    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766    1.4629   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1933   -0.2389   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312    1.5888    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    1.3056   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6355   -1.1702    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4786   -1.1299    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702   -0.3710    2.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1925    0.6261    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -0.7502    2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2945   -2.0694    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.0471   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811   -2.4152   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460   -2.6750   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -2.1172   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -1.1517    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -1.1047   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -0.4194   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    0.6750   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589   -1.3240    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -2.2863   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114   -1.5654   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722   -1.3693   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    0.6213    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -1.1891   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    0.1634   -3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.0978   -3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -4.0360   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -2.4948   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893   -5.0053   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8684   -4.6596   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641   -3.6156    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8433   -3.7134    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7966   -1.7800    2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9825   -1.0656    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1816    0.1315    4.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5855   -0.0040    2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4376    1.6336    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2189    2.5609    4.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 29 31  1  0
 31 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 11  1  0
 11 12  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2 49  1  0
 49 50  1  0
 49 47  1  0
 47 48  1  0
 47 45  1  0
 45 46  1  0
  9 37  1  0
 37 38  1  6
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 32  1  0
 32 33  1  6
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 22 29  1  0
 28 22  1  0
 32 31  1  0
 32 18  1  0
 36 17  1  0
 37 14  1  0
  6  7  1  0
 45  4  1  0
 30 84  1  0
 30 85  1  0
 30 86  1  0
 29 83  1  6
 31 87  1  1
 20 72  1  1
 19 70  1  0
 19 71  1  0
 18 69  1  1
 17 68  1  6
 16 66  1  0
 16 67  1  0
 15 65  1  0
 13 63  1  0
 13 64  1  0
 11 61  1  1
 12 62  1  0
 10 59  1  0
 10 60  1  0
  9 58  1  1
  7 57  1  1
 40 99  1  0
 40100  1  0
 41101  1  1
 42102  1  0
 43103  1  1
 44104  1  0
  6 56  1  6
  4 55  1  6
  2 54  1  1
  1 51  1  0
  1 52  1  0
  1 53  1  0
 49109  1  6
 50110  1  0
 47107  1  1
 48108  1  0
 45105  1  1
 46106  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
 36 95  1  1
 35 93  1  0
 35 94  1  0
 34 91  1  0
 34 92  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  6
 26 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
M  END


  Mrv1652309072215242D          

 50 57  0  0  1  0            999 V2000
    4.1729   -6.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263   -5.9377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2560   -5.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -4.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3390   -3.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -3.7260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1451   -2.9888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5985   -2.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -1.5622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4046   -1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343   -0.7771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2107   -0.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -0.2316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7820   -0.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3688    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017   -0.0783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9172    0.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875   -0.6912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8104   -0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6245   -0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157   -0.9588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7298   -1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787   -1.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008   -1.2712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8251   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679   -0.8924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1523   -1.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5976   -1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990   -1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -0.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6815   -0.8729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0518   -1.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -2.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -3.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -4.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7852   -5.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -4.4153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4324   -5.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -4.5591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9862   -3.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9032   -5.2963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7268   -5.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499   -5.9856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8202   -6.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  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  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 29  1  6  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
 14 37  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  6  0  0  0
  7 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  1  0  0  0
  4 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0250562

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3/t17-,18+,19+,21-,22-,23+,24+,25+,26+,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38-/m1/s1

> <INCHI_KEY>
SKHJNNFXCKTDBG-QUNJDNMZSA-N

> <FORMULA>
C38H60O12

> <MOLECULAR_WEIGHT>
708.886

> <EXACT_MASS>
708.408477372

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.96699840432834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_LOGP>
1.7592739983333319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.785925374608848

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.126550113882153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7504752716101084

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
179.05820000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.790 -12.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.636 -11.084   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.945  -9.708   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.791  -8.421   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.100  -7.045   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.562  -6.955   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.871  -5.579   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.717  -4.292   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.026  -2.916   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.489  -2.827   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.797  -1.451   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.260  -1.361   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.644  -0.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.181  -0.253   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.027   1.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.565   0.944   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.256  -0.432   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.793  -0.522   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.888   0.561   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.256  -0.146   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.779   0.086   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.470  -1.290   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.446  -0.099   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.966  -0.349   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.509  -1.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.029  -2.039   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.533  -2.981   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.014  -2.731   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.375  -2.373   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.607  -3.895   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.007  -1.666   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.484  -1.898   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.316  -3.194   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.638  -3.185   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.101  -3.095   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.410  -1.719   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.872  -1.629   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.563  -3.006   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.334  -5.490   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.487  -6.776   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.179  -8.152   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.332  -9.439   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.716  -8.242   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.407  -9.618   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.328  -8.510   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.174  -7.224   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.019  -9.887   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.557  -9.976   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.173 -11.173   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.864 -12.549   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   45                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8   39                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28   29                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22                                                       
CONECT   29   22   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   20   32                                                  
CONECT   32   31   18   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   17   37                                                  
CONECT   37   36   14    9   38                                             
CONECT   38   37                                                            
CONECT   39    7   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    6   44                                                  
CONECT   44   43                                                            
CONECT   45    4   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    2   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₀O₁₂

Average Mass

708.8860 Da

Monoisotopic Mass

708.40848 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1

InChI Identifier

InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3/t17-,18+,19+,21-,22-,23+,24+,25+,26+,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38-/m1/s1

InChI Key

SKHJNNFXCKTDBG-QUNJDNMZSA-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
Dracaena concinna	LOTUS Database	35616633
Ornithogalum thyrsoides	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
Triterpenoid
Spirostane skeleton
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	1.76	ChemAxon
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	179.06 m³·mol⁻¹	ChemAxon
Polarizability	77.97 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

24687708

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44575746

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0250562)

MOL for NP0250562 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D MOL for NP0250562 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D SDF for NP0250562 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D-SDF for NP0250562 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

PDB for NP0250562 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D PDB for NP0250562 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

SMILES for NP0250562 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

INCHI for NP0250562 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

Structure for NP0250562 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D Structure for NP0250562 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s)-4,5-dihydroxy-2-[(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)