NP-MRD: Showing NP-Card for 2-{[2-({9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0241395)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 01:27:46 UTC

Updated at

2022-09-07 01:27:47 UTC

NP-MRD ID

NP0241395

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[2-({9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-{[2-({2,15-Dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 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-{[2-({9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Baccharoides adoensis. Based on a literature review very few articles have been published on 2-{[2-({2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203272D          

 42 47  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    1.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    2.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 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
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  7 42  1  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
    2.9481    1.1198   -1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    0.3721   -0.5023 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3662    0.8289    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231    0.6855    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -0.6355   -0.4365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4439   -0.3975   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -1.0792   -1.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8499   -2.0192   -1.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -1.9275   -2.5245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3431   -3.1050   -3.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829   -3.0863   -4.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -2.1183   -1.3431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5146   -3.1093   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -0.7734   -0.6435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5107   -0.8361    0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620   -0.1304    0.9002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5028    0.9830    1.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6379    1.7850    1.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4784    3.0759    2.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7003    3.7552    2.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8617    0.9986    2.1787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0147    1.7724    2.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0636   -0.1888    1.2326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1770   -0.9069    1.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818   -1.0164    1.3258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8549   -2.0975    0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -0.1345   -0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7415    0.8850   -1.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -1.3180   -1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -1.0867   -0.7107 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4668   -1.9313    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -1.5854    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887   -0.2268    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826    0.6130   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126    1.8245   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315    1.3339   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015    0.7507    0.3601 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4529   -0.3573   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3086    1.8106    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939    2.2034    2.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3680    1.2149    2.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736    0.1642    1.3668 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5872    0.8293   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    0.9313   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.2248   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    0.2840    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    1.9018    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    1.5339   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    0.7516    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -1.3459    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -1.6597   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -0.9576   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -3.2103   -4.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -4.0258   -2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544   -3.4002   -4.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576   -2.3585   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666   -2.8295    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -0.1453   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693    0.3187   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288    2.0427    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088    3.6740    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168    2.9897    3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603    4.4640    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6839    0.6666    3.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7924    1.2059    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1175    0.2334    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5212   -1.3712    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558   -1.4341    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2330   -1.8392   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.3714    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    0.8185   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -1.0635   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -2.4296   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -1.4027   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -3.0039    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -1.8652    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -1.6696    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505   -2.3098    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    2.6493    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    2.1931   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4528    2.1782   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    0.5376   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406   -0.1472   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739   -1.3253   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580   -0.5386    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3192    1.4420    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4219    2.7139    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1339    2.2193    3.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041    3.2571    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    1.7251    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153    0.7580    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699   -0.6918    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 34  2  1  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 42 37  1  0
 32 33  1  0
 27  7  1  0
 36 37  1  0
 30  2  1  0
 25 16  1  0
 38 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  1
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  1
 29 72  1  0
 29 73  1  0
 30 74  1  6
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
  7 51  1  1
  9 52  1  6
 10 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  6
 13 57  1  0
 14 58  1  6
 16 59  1  6
 18 60  1  6
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  1
 22 65  1  0
 23 66  1  6
 24 67  1  0
 25 68  1  1
 26 69  1  0
 27 70  1  1
 28 71  1  0
M  END


  Mrv1652309072203272D          

 42 47  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    1.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    2.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 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
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  7 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241395

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCCC1C1=C(CC2)C2(C)CCC(CC2CC1)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O11/c1-30-9-3-4-18(30)17-6-5-15-12-16(7-11-31(15,2)19(17)8-10-30)39-29-26(38)27(23(35)21(14-33)41-29)42-28-25(37)24(36)22(34)20(13-32)40-28/h15-16,18,20-29,32-38H,3-14H2,1-2H3

> <INCHI_KEY>
IFEOHGBNFWCUOE-UHFFFAOYSA-N

> <FORMULA>
C31H50O11

> <MOLECULAR_WEIGHT>
598.73

> <EXACT_MASS>
598.33531243

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.56706019259532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.44365930066666626

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.458522622068855

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.940042598111834

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653396

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
148.52570000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-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       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.168  -1.314   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.637  -3.939   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.630  -5.117   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.716  -0.500   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.239   0.948   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.246   2.125   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.769   3.574   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.777   4.751   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.261   4.480   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.285   3.845   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.809   5.293   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.278   2.667   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.794   2.939   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.755   1.219   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.748   0.042   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.207   0.406   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.730   1.854   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    2                                                       
CONECT   11    8   12   13   40                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   39                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   24   17   38                                                  
CONECT   38   37                                                            
CONECT   39   15   40                                                       
CONECT   40   39   11   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41    7                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀O₁₁

Average Mass

598.7300 Da

Monoisotopic Mass

598.33531 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC12CCCC1C1=C(CC2)C2(C)CCC(CC2CC1)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C31H50O11/c1-30-9-3-4-18(30)17-6-5-15-12-16(7-11-31(15,2)19(17)8-10-30)39-29-26(38)27(23(35)21(14-33)41-29)42-28-25(37)24(36)22(34)20(13-32)40-28/h15-16,18,20-29,32-38H,3-14H2,1-2H3

InChI Key

IFEOHGBNFWCUOE-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
Baccharoides adoensis	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

Steroidal glycoside
Androstane-skeleton
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organooxygen compound
Alcohol
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

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

163022075

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[2-({9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0241395)

MOL for NP0241395 (2-{[2-({9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0241395 (2-{[2-({9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0241395 (2-{[2-({9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0241395 (2-{[2-({9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0241395 (2-{[2-({9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0241395 (2-{[2-({9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0241395 (2-{[2-({9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0241395 (2-{[2-({9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0241395 (2-{[2-({9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0241395 (2-{[2-({9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)