NP-MRD: Showing NP-Card for 12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate (NP0204904)

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Record Information

Version

2.0

Created at

2022-09-05 00:41:59 UTC

Updated at

2022-09-05 00:41:59 UTC

NP-MRD ID

NP0204904

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate

Description

12-[1-(Acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]Octadec-2-en-14-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate is found in Entandrophragma angolense. 12-[1-(Acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]Octadec-2-en-14-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151517032D          

 52 57  0  0  0  0            999 V2000
    1.7757    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    3.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937    3.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    4.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    3.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    1.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    2.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    0.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -0.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -0.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    1.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490   -0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797    4.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    2.9105    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 18 21  1  0  0  0  0
 14 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  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 31 47  1  0  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  0  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
   -1.5466    5.8744   -2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    5.0229   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    3.7486   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    3.1605   -2.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449    2.9405   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    3.4877    0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335    1.6035    0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    0.7954    1.1096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9156   -0.2964    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273    0.4010   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379   -0.6491    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -1.3986   -0.0640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1718   -2.5024   -0.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7170   -3.2374    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703   -3.3548    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -4.1572    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896   -2.7333   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -3.3459   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -2.7783   -2.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -4.7003   -1.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -5.4394   -2.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -1.8154    0.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6684   -3.2769    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -1.1605   -0.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0951   -2.1116   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -1.2382   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850   -0.3493   -1.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7806    1.0641   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.3379    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -0.2280    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -0.1138    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -0.0094    1.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -0.1263   -0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -0.7939   -1.2815 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8720   -0.6212   -2.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171   -0.7362   -2.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990   -0.4996   -4.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192   -0.2535   -4.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385   -0.3181   -3.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -0.4469    0.6614 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8415   -1.2863    1.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -1.1882    1.8134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9373   -1.9147    2.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    0.2733    1.8678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8439    0.6414    3.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    0.8225    1.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2948    1.2837    2.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    2.5476    2.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    3.3650    1.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908    2.9078    3.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    2.6996    4.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    4.3398    3.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    5.7099   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204    5.6640   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    6.9441   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    5.5135   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336    2.1013   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    3.7033   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    3.1985   -3.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    1.4363    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309    1.3904   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    0.3617   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   -0.1931   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568    0.2118    2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -1.5203    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -0.5986    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -0.9573   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -1.9998   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6700   -3.5376    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9592   -5.0193    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6413   -4.4946    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -4.9664   -2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -5.6522   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -6.4208   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -3.8024   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -3.4024    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -3.7705    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -0.4608   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -2.6803   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -2.7273   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -1.9700   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -0.6850   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    1.4134   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5785    1.7977   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -0.2160    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515   -1.9038   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0174   -0.9689   -2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224   -0.5145   -4.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -0.1464   -3.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -2.6753    2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    1.2410    3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    1.5777    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    2.2275    3.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    3.2660    5.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    3.0933    4.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    1.6361    5.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    4.5832    4.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    4.4687    2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    5.0019    3.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
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 46 47  1  0
 47 48  1  0
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 48 50  1  0
 50 51  1  0
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 44  8  1  0
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  5  6  2  0
  5  3  1  0
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  2  1  1  0
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 34 35  1  0
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  9 12  1  0
 36 35  1  0
 42 22  1  0
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 23 76  1  0
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 34 87  1  1
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 45 92  1  0
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 50 94  1  0
 51 95  1  0
 51 96  1  0
 51 97  1  0
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 52100  1  0
  8 60  1  1
  4 57  1  0
  4 58  1  0
  4 59  1  0
  2 56  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 11 66  1  0
 39 90  1  0
 37 89  1  0
 36 88  1  0
M  END


  Mrv1533004151517032D          

 52 57  0  0  0  0            999 V2000
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    1.1895    3.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937    3.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    4.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    3.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    1.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0172    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2286    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    0.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -0.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -0.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    1.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490   -0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797    4.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    2.9105    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 18 21  1  0  0  0  0
 14 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  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 31 47  1  0  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(OC(C)=O)C1C2(C)C3CCC4(C)C(OC(=O)C=C4C33OC2(O)C(O)(C3OC(=O)C(C)C)C(OC(=O)C(C)=CC)C1(C)C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O14/c1-11-19(4)29(42)51-31-33(6,7)26(25(30(43)46-10)48-20(5)39)35(9)22-12-14-34(8)23(16-24(40)49-27(34)21-13-15-47-17-21)36(22)32(50-28(41)18(2)3)37(31,44)38(35,45)52-36/h11,13,15-18,22,25-27,31-32,44-45H,12,14H2,1-10H3

> <INCHI_KEY>
BRJCEKUFHHYIQW-UHFFFAOYSA-N

> <FORMULA>
C38H48O14

> <MOLECULAR_WEIGHT>
728.788

> <EXACT_MASS>
728.304406226

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.19696881651669

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
4.680176119999997

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.922577593945379

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.381384819318884

> <JCHEM_PKA_STRONGEST_BASIC>
-2.877121398665741

> <JCHEM_POLAR_SURFACE_AREA>
194.32999999999998

> <JCHEM_REFRACTIVITY>
178.13430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       3.315   7.414   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.220   6.331   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.735   6.736   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.343   8.226   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.359   5.653   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.845   6.058   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.939   4.975   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.548   3.485   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.425   5.380   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.032   4.163   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.011   3.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.974   4.222   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.348   2.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.427   1.486   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.505   0.387   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.093  -1.097   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.398  -1.482   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.171  -2.196   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.759  -3.680   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.268  -4.064   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.663  -1.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.193   0.904   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.835  -0.594   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.240   0.650   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.137  -0.602   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.501  -2.004   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.969  -2.155   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.398  -3.256   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.931  -3.105   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.763  -4.659   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.559   2.191   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.355   0.808   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.537   2.166   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.008   2.351   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.498   3.682   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.720   5.206   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.973   3.722   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.596   5.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.128   5.207   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.950   3.895   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.688   5.247   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.490   3.912   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.275   2.587   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.520   1.245   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.305  -0.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.980   1.228   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.195   2.553   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.245   5.255   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.603   6.654   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.735   7.698   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.078   6.943   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.774   5.433   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   35                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   14   23   24   33                                             
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   24   32   37   47                                             
CONECT   32   31   33                                                       
CONECT   33   32   22   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   10   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   31   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   47                                             
CONECT   41   40                                                            
CONECT   42   40   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   31   40                                                  
CONECT   48   42   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   48                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
12-[1-(Acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0,.0,.0,]octadec-2-en-14-yl 2-methylbut-2-enoic acid	Generator
12-[1-(Acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₈H₄₈O₁₄

Average Mass

728.7880 Da

Monoisotopic Mass

728.30441 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C(OC(C)=O)C1C2(C)C3CCC4(C)C(OC(=O)C=C4C33OC2(O)C(O)(C3OC(=O)C(C)C)C(OC(=O)C(C)=CC)C1(C)C)C1=COC=C1

InChI Identifier

InChI=1S/C38H48O14/c1-11-19(4)29(42)51-31-33(6,7)26(25(30(43)46-10)48-20(5)39)35(9)22-12-14-34(8)23(16-24(40)49-27(34)21-13-15-47-17-21)36(22)32(50-28(41)18(2)3)37(31,44)38(35,45)52-36/h11,13,15-18,22,25-27,31-32,44-45H,12,14H2,1-10H3

InChI Key

BRJCEKUFHHYIQW-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
Entandrophragma angolense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-4p-o-glycoside
Flavonoid o-glycoside
Flavanone
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Coumaric acid ester
Coumaric acid or derivatives
Alkyl glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Chromone
Glycosyl compound
1-benzopyran
Chromane
Benzopyran
Phenol ether
Styrene
Phenoxy compound
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Fatty acid ester
Benzenoid
Fatty acyl
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Ketone
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
Alcohol
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.47	ALOGPS
logP	4.68	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	10.38	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	194.33 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	178.13 m³·mol⁻¹	ChemAxon
Polarizability	74.2 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

74322007

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate (NP0204904)

MOL for NP0204904 (12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate)

3D MOL for NP0204904 (12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate)

3D SDF for NP0204904 (12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate)

3D-SDF for NP0204904 (12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate)

PDB for NP0204904 (12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate)

3D PDB for NP0204904 (12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate)

SMILES for NP0204904 (12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate)

INCHI for NP0204904 (12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate)

Structure for NP0204904 (12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate)

3D Structure for NP0204904 (12-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-18-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl 2-methylbut-2-enoate)