NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate (NP0146525)

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Record Information

Version

2.0

Created at

2022-09-02 01:56:26 UTC

Updated at

2022-09-02 01:56:27 UTC

NP-MRD ID

NP0146525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate

Description

DAEDALEASIDE E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate is found in Daedalea dickinsii. Based on a literature review very few articles have been published on DAEDALEASIDE E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022203562D          

 52 56  0  0  1  0            999 V2000
    2.5119   -7.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -6.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -6.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -7.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -7.1342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3756   -6.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -6.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -5.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -4.9908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2006   -4.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -4.2763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4381   -4.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -3.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -4.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -3.5619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6131   -2.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -3.5619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0369   -2.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -4.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8619   -4.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -7.8487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1961   -7.9349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7481   -7.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -8.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -6.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -8.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -9.1544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3206   -9.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -9.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030  -10.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -9.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -8.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -8.6024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5120   -7.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745  -11.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0876  -10.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591  -11.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307  -12.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176  -12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891  -13.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329  -12.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819  -13.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916  -12.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386  -11.5753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9232  -11.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947  -10.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -5.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -4.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -5.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23  5  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  6  0  0  0
 33 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 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
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 32 49  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

114118  0  0  0  0  0  0  0  0999 V2000
    4.5813    4.3540   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    4.5353   -1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    3.3718   -2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    3.1603   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278    1.8787   -1.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5647    0.7909   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    0.1356   -2.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    0.4528   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978   -0.6046   -0.7963 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4307   -1.4554    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364   -2.4456    0.1163 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8501   -3.6825    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -4.7998    0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -5.2585    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -6.5888    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785   -4.5609    1.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726   -1.8830    0.6923 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8375   -2.3324    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014   -0.3461    0.5252 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9679    0.1603    1.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    0.0107   -0.7608 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6739   -0.4773   -1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.6550   -0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2583    2.7641    0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0732    3.4657    1.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    4.8301    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    5.3836    2.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    5.5316    0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    2.1399    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207    0.7947    0.7239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0248    0.8917    2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -0.2553    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.5021    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -1.9098    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -0.7593    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    0.4203   -0.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5002   -0.0078   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831   -2.5780    0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1473   -2.5739   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -3.9359    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499   -4.9966    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213   -4.6696    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -5.5638    1.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653   -3.2934    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2558   -3.2164    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6695   -3.1215    2.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751   -2.2191    1.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7062   -0.9771    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394    0.1499    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    5.9163   -1.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    6.8919   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    6.3229   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    5.1257   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    3.3372   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    2.4477   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    3.4234   -3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    3.0694   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    4.0148   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    2.1725   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   -1.1274   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   -2.5609   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -3.4167    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -3.8509    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860   -6.4651   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134   -6.8251    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -7.3869    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387   -2.0630    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567   -1.6019   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    0.0067    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    0.5235    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    1.1028   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169   -0.8358   -2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    1.6492    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    3.4656   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    6.3710    2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    4.6642    3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    5.5723    2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    1.9662   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    2.7185    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877    1.1445    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466    1.7053    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937   -0.0279    2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -2.5492   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -2.6167    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474   -1.1315    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -0.5851    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.0794   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390   -1.0019   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    0.6760   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -1.5831   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581   -3.4058   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -2.7166   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -3.9947    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -4.1437   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280   -5.2013   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -5.9613    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9737   -3.1205   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9260   -2.3747    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8564   -4.1307    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7094   -2.0288    2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0004   -3.6431    3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7016   -3.5179    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825   -1.8866    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5716   -0.7176    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466   -1.1435   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    0.7458   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509    0.8539    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    6.0298   -2.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    7.9004   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    6.8084   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    6.6579   -2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    6.3275   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    7.4134   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    5.8080    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 50  1  0
 50 52  1  0
 50  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 23  1  0
 23 24  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  6
 33 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
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 24 25  1  0
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 26 27  1  0
 26 28  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 17  1  0
 17 18  1  0
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 19 20  1  0
 19 21  1  0
 21 22  1  0
 36 23  1  0
 47 38  1  0
 21  9  1  0
 36 30  1  0
 49 32  1  0
 51109  1  0
 51110  1  0
 51111  1  0
 50108  1  0
 52112  1  0
 52113  1  0
 52114  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  6
 23 73  1  1
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 29 78  1  0
 29 79  1  0
 31 80  1  0
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 46100  1  0
 46101  1  0
 46102  1  0
 47103  1  1
 48104  1  0
 48105  1  0
 49106  1  0
 49107  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
  9 60  1  6
 11 61  1  6
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 12 63  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 17 67  1  1
 18 68  1  0
 19 69  1  6
 20 70  1  0
 21 71  1  6
 22 72  1  0
M  END


  Mrv1652309022203562D          

 52 56  0  0  1  0            999 V2000
    2.5119   -7.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -6.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -6.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -7.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -7.1342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3756   -6.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -6.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -5.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -4.9908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2006   -4.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -4.2763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4381   -4.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -3.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -4.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -3.5619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6131   -2.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -3.5619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0369   -2.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -4.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8619   -4.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -7.8487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1961   -7.9349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7481   -7.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -8.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -6.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -8.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -9.1544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3206   -9.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -9.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030  -10.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -9.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -8.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -8.6024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5120   -7.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745  -11.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0876  -10.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591  -11.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307  -12.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176  -12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891  -13.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329  -12.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819  -13.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916  -12.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386  -11.5753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9232  -11.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947  -10.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -5.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -4.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -5.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23  5  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  6  0  0  0
 33 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 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
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 32 49  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)OC(C)=O)C(=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O11/c1-21(2)22(3)11-12-25(36(48)52-37-35(47)34(46)33(45)29(51-37)20-49-23(4)42)32-28(50-24(5)43)19-41(10)27-13-14-30-38(6,7)31(44)16-17-39(30,8)26(27)15-18-40(32,41)9/h21,25,28-30,32-35,37,45-47H,3,11-20H2,1-2,4-10H3/t25-,28-,29-,30+,32+,33-,34+,35-,37+,39-,40-,41+/m1/s1

> <INCHI_KEY>
RUAKGNYESYUQPT-KBMCNBBDSA-N

> <FORMULA>
C41H62O11

> <MOLECULAR_WEIGHT>
730.936

> <EXACT_MASS>
730.429212816

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.25748110346117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.856296340666666

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.209166235500806

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197706024583626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649105219097734

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
191.2165000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       4.689 -13.317   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.919 -11.984   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.379 -11.984   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.609 -13.317   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.069 -13.317   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.701 -11.984   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.241 -11.984   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.069 -10.650   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.701  -9.316   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.241  -9.316   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.011  -7.983   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.551  -7.983   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.321  -6.649   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.861  -6.649   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.631  -5.315   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.631  -7.983   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.241  -6.649   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.011  -5.315   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.701  -6.649   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.069  -5.315   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.069  -7.983   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.609  -7.983   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.701 -14.651   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.233 -14.812   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.263 -13.667   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.770 -13.988   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.245 -15.452   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.800 -12.843   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.553 -16.318   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.219 -17.088   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.465 -17.993   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.899 -18.595   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.566 -19.070   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.710 -18.040   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.390 -16.534   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.075 -16.058   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.956 -14.913   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.886 -20.577   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.030 -19.546   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.350 -21.053   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.671 -22.559   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.526 -23.589   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.846 -25.096   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.061 -23.114   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.153 -24.639   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.478 -23.167   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.259 -21.607   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.723 -21.131   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.044 -19.625   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.689 -10.650   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.919  -9.316   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.229 -10.650   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    9   22                                                  
CONECT   22   21                                                            
CONECT   23    5   24   36                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   32   36                                             
CONECT   31   30                                                            
CONECT   32   30   33   49                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   23   30   37                                             
CONECT   37   36                                                            
CONECT   38   33   39   40   47                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   38   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   32                                                       
CONECT   50    2   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₁

Average Mass

730.9360 Da

Monoisotopic Mass

730.42921 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)OC(C)=O)C(=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C41H62O11/c1-21(2)22(3)11-12-25(36(48)52-37-35(47)34(46)33(45)29(51-37)20-49-23(4)42)32-28(50-24(5)43)19-41(10)27-13-14-30-38(6,7)31(44)16-17-39(30,8)26(27)15-18-40(32,41)9/h21,25,28-30,32-35,37,45-47H,3,11-20H2,1-2,4-10H3/t25-,28-,29-,30+,32+,33-,34+,35-,37+,39-,40-,41+/m1/s1

InChI Key

RUAKGNYESYUQPT-KBMCNBBDSA-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
Daedalea dickinsii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
Steroid ester
3-oxosteroid
14-alpha-methylsteroid
3-oxo-5-alpha-steroid
Oxosteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Tricarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Carboxylic acid ester
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen 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	4.38	ALOGPS
logS	-5	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042447

Chemspider ID

9391390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11216334

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,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate (NP0146525)

MOL for NP0146525 ((2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D MOL for NP0146525 ((2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D SDF for NP0146525 ((2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D-SDF for NP0146525 ((2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

PDB for NP0146525 ((2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D PDB for NP0146525 ((2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

SMILES for NP0146525 ((2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

INCHI for NP0146525 ((2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

Structure for NP0146525 ((2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D Structure for NP0146525 ((2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)