NP-MRD: Showing NP-Card for 2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-(3,7-dihydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-one (NP0314092)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 12:00:42 UTC

Updated at

2022-09-11 12:00:42 UTC

NP-MRD ID

NP0314092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-(3,7-dihydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-one

Description

13-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-14-(3,7-dihydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-one belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-(3,7-dihydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-one is found in Tribulus cistoides. Based on a literature review very few articles have been published on 13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-14-(3,7-dihydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112214002D          

 52 57  0  0  0  0            999 V2000
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -6.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    0.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    0.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -0.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647   -0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925    0.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -1.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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
 31 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 37 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
 36 51  1  0  0  0  0
 11 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
   -4.1533    4.9386   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    5.2000   -2.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1449    6.5321   -2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426    7.5562   -1.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    4.0972   -2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    4.0106   -1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    2.9739   -2.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4711    3.1662   -1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    1.5364   -2.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1006    1.1579   -3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087    0.8977   -0.8772 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4163    0.6472   -0.2194 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5299    1.0904   -0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.3013   -0.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4269    2.3433   -0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034    2.6544   -1.9116 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6865    3.6261   -2.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    3.1678   -3.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    1.5171   -2.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2096    1.8059   -2.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    0.3450   -1.6894 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3049   -0.8149   -2.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    0.1028   -1.9139 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9634   -0.8822   -1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962   -1.4208   -0.1816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9717   -1.3871    1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.7944    2.1139 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1816   -0.5753    2.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937   -2.5331    1.7430 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1430   -1.7121    1.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -3.4150    0.5429 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5987   -4.7327    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -2.9314   -0.4087 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6115   -3.5006   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    0.6437    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -0.1423    1.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5548   -1.4425    1.7970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5209   -1.2382    3.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -2.6216    3.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -3.5377    3.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8849   -4.6643    2.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -5.6945    2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -6.8358    1.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393   -5.2440    2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -3.8696    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -2.8238    2.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5404   -2.1015    3.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -1.9779    1.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7780   -0.9075    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -0.2619   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -0.2717   -0.4070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0722   -1.5326   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    3.8387   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    5.5117   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303    5.2569    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900    5.0982   -2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090    6.6270   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    6.6185   -3.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745    7.2194   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    3.2257   -2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    4.4467   -3.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    4.0940   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    5.0100   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    3.3037   -3.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    3.9648   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    1.0739   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    0.2051   -3.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    1.8767   -3.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974    0.9805   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    1.7545   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -0.5771   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    0.6014    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013    3.2273   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    4.5943   -2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239    3.7889   -3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    3.3270   -4.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    1.3069   -3.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    2.4203   -3.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.6755   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -0.7514   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379    0.8692   -2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -1.0351    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738   -2.4206    2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -0.8894    3.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.2780    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3227    3.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142   -3.2284    2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116   -2.3536    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -3.4733    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124   -4.9352    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -3.1455   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -3.7264    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.1514    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    1.6928    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    0.5267    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -2.1429    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -0.8755    3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -0.4931    3.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -3.0779    3.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -2.5833    5.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -4.0487    4.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -4.3339    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -5.1052    3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345   -5.8852    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -5.1962    3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660   -3.5534    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -4.0623    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6199   -2.2739    2.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -1.0244    3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -2.4919    4.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -2.6876    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.1594    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -1.4053    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -0.9004   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    0.7662   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -2.2053   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -1.3258   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -2.0864   -1.5593 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  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 35  1  0
 35 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
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 51 11  1  0
 23 14  1  0
 33 25  1  0
 51 36  1  0
 48 37  1  0
 46 40  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  6
  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
  7 64  1  6
  8 65  1  0
  9 66  1  6
 10 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  1
 12 71  1  6
 35 93  1  0
 35 94  1  0
 36 95  1  1
 37 96  1  6
 38 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
 40101  1  1
 41102  1  0
 41103  1  0
 44104  1  0
 44105  1  0
 45106  1  0
 45107  1  0
 47108  1  0
 47109  1  0
 47110  1  0
 48111  1  6
 49112  1  0
 49113  1  0
 50114  1  0
 50115  1  0
 52116  1  0
 52117  1  0
 52118  1  0
 14 72  1  1
 16 73  1  1
 17 74  1  0
 17 75  1  0
 18 76  1  0
 19 77  1  6
 20 78  1  0
 21 79  1  1
 22 80  1  0
 23 81  1  6
 25 82  1  1
 27 83  1  1
 28 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  1
 30 88  1  0
 31 89  1  6
 32 90  1  0
 33 91  1  6
 34 92  1  0
M  END


  Mrv1652309112214002D          

 52 57  0  0  0  0            999 V2000
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -6.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    0.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    0.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -0.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647   -0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925    0.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -1.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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
 31 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 37 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
 36 51  1  0  0  0  0
 11 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)CCC(O)C(C)C1C(CC2C3CCC4CC(=O)CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H66O13/c1-18(16-40)6-9-26(43)19(2)29-27(15-25-23-8-7-21-14-22(42)10-12-38(21,4)24(23)11-13-39(25,29)5)50-37-35(33(47)31(45)28(17-41)51-37)52-36-34(48)32(46)30(44)20(3)49-36/h18-21,23-37,40-41,43-48H,6-17H2,1-5H3

> <INCHI_KEY>
KXOGLUYVBNGQBQ-UHFFFAOYSA-N

> <FORMULA>
C39H66O13

> <MOLECULAR_WEIGHT>
742.944

> <EXACT_MASS>
742.450342185

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.18048403330181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-14-(3,7-dihydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <JCHEM_LOGP>
1.254953508333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.718190548380477

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.099644236827704

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7410501066881041

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
187.05800000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-14-(3,7-dihydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       2.527 -10.937   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.053 -11.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.633 -12.574   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.158 -12.785   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.888  -7.500   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.580  -1.129   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.757  -0.136   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.486   1.380   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.664   2.373   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.112   1.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.038   1.903   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.767   3.419   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.860   0.911   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.412   1.434   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.132  -0.605   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.954  -1.598   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.494  -1.075   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.765   0.441   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.214   0.964   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.485   2.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.391  -0.028   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.839   0.495   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.120  -1.544   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.297  -2.537   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.671  -2.068   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.400  -3.584   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.595  -6.083   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                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   51                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   14   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   25   34                                                  
CONECT   34   33                                                            
CONECT   35   12   36                                                       
CONECT   36   35   37   51                                                  
CONECT   37   36   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   40   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   37   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   36   11   52                                             
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₆O₁₃

Average Mass

742.9440 Da

Monoisotopic Mass

742.45034 Da

IUPAC Name

13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-14-(3,7-dihydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

Traditional Name

13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-14-(3,7-dihydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

CAS Registry Number

Not Available

SMILES

CC(CO)CCC(O)C(C)C1C(CC2C3CCC4CC(=O)CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H66O13/c1-18(16-40)6-9-26(43)19(2)29-27(15-25-23-8-7-21-14-22(42)10-12-38(21,4)24(23)11-13-39(25,29)5)50-37-35(33(47)31(45)28(17-41)51-37)52-36-34(48)32(46)30(44)20(3)49-36/h18-21,23-37,40-41,43-48H,6-17H2,1-5H3

InChI Key

KXOGLUYVBNGQBQ-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
Tribulus cistoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
26-hydroxysteroid
Steroidal glycoside
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-hydroxysteroid
Diterpenoid
Oxosteroid
3-oxosteroid
Hydroxysteroid
Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Oxane
Fatty acyl
Ketone
Cyclic ketone
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Organooxygen compound
Carbonyl group
Primary alcohol
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	1.25	ChemAxon
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	187.06 m³·mol⁻¹	ChemAxon
Polarizability	82.18 Å³	ChemAxon
Number of Rings	6	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

162847998

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-(3,7-dihydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-one (NP0314092)

MOL for NP0314092 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-(3,7-dihydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-one)

3D MOL for NP0314092 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-(3,7-dihydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-one)

3D SDF for NP0314092 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-(3,7-dihydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-one)

3D-SDF for NP0314092 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-(3,7-dihydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-one)

PDB for NP0314092 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-(3,7-dihydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-one)

3D PDB for NP0314092 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-(3,7-dihydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-one)

SMILES for NP0314092 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-(3,7-dihydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-one)

INCHI for NP0314092 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-(3,7-dihydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-one)

Structure for NP0314092 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-(3,7-dihydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-one)

3D Structure for NP0314092 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-(3,7-dihydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-one)