NP-MRD: Showing NP-Card for methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate (NP0187669)

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Record Information

Version

2.0

Created at

2022-09-04 03:53:09 UTC

Updated at

2022-09-04 03:53:09 UTC

NP-MRD ID

NP0187669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate

Description

Methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]Heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate is found in Chloranthus fortunei, Chloranthus japonicus and Chloranthus spicatus. Methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]Heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251503132D          

 53 61  0  0  0  0            999 V2000
    4.2953    3.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    2.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    1.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700   -2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -3.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527   -2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -3.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -1.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -2.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533   -0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119   -0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    0.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863    1.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6744   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548   -0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9818    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    2.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    2.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.3070    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 12 39  1  0  0  0  0
 17 39  1  0  0  0  0
 37 40  1  0  0  0  0
  7 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
 36 42  1  0  0  0  0
 42 43  2  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
  5 53  1  4  0  0  0
M  END

     RDKit          3D

 97105  0  0  0  0  0  0  0  0999 V2000
   -1.3483    4.5214   -2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    4.1015   -1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    2.7683   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    2.0200   -1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    2.3179   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627    3.4212    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    1.1081    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211    0.8616    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584    1.7581    2.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272   -0.4098    1.2699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9603   -1.1695    2.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131   -1.2448    0.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7717   -0.8366   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -1.2168   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -2.4263   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -2.5699   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -1.8835    0.8215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4375   -0.4152    0.8788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8299    0.0160    2.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    1.3427    2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    2.2579    3.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    1.5787    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    0.4350    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -0.1025   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -1.2346    0.7703 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5333   -2.0093    0.2153 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6912   -1.5430    0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -1.8859   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   -0.5476   -1.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -0.0924   -2.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    0.5699   -3.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798   -0.3323   -2.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922   -0.0639   -1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231   -1.1250   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    1.1730   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    1.1516    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    2.2825    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    2.3767    1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    3.4174   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    4.3185    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    3.9211    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    4.5650    2.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    2.9238    1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    2.7305    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114   -3.3475    0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5223   -4.4761    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -3.3404    0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3072   -2.2458    1.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4360   -2.6487    2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -0.0419   -0.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2423   -3.1535   -0.9065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2175   -3.9007   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -2.6897    0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8907    4.4099   -3.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    3.9463   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    5.6204   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286    4.2415   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    3.7125    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119    3.0592    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065   -0.1706    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -1.5244    2.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455    0.1083   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2442   -0.6654   -2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5490   -1.6293   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -3.6196   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -1.9906   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -2.3559    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -0.3835   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    0.6951   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -0.7419    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -1.5826    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -2.4605   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -2.2637   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961   -0.7724   -3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867   -1.9355   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3971   -1.4671   -2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932   -0.6491   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730    2.0870   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9630    1.2756   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    3.9891   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203    3.0608   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    5.3722    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    4.3337   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    2.6661   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    3.6250    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2439   -5.3066    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -4.9566   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -2.8994   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -3.7325    2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179   -2.3259    3.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -2.0803    3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557    0.0250   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -2.6690   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009   -4.8734    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366   -4.0760   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664   -2.7809    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7 50  1  0
 50 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 48  1  0
 48 49  1  1
 48 47  1  0
 47 46  1  0
 46 45  1  0
 45 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 15 51  1  0
 51 52  1  0
 52 53  1  0
 53 12  1  0
 12 13  1  6
 12 10  1  0
 10 11  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
 18 50  1  0
 53 51  1  0
 12 14  1  0
 18 17  1  0
 25 48  1  0
 45 47  1  0
 25 26  1  0
 20 22  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  6 57  1  0
  6 58  1  0
  6 59  1  0
 50 93  1  6
 16 65  1  0
 16 66  1  0
 17 67  1  1
 49 90  1  0
 49 91  1  0
 49 92  1  0
 47 89  1  6
 46 87  1  0
 46 88  1  0
 45 86  1  1
 27 71  1  0
 28 72  1  0
 28 73  1  0
 32 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
 44 84  1  0
 44 85  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  1
 51 94  1  6
 52 95  1  0
 52 96  1  0
 53 97  1  1
 13 62  1  0
 13 63  1  0
 13 64  1  0
 10 60  1  6
 11 61  1  0
M  END


  Mrv1533004251503132D          

 53 61  0  0  0  0            999 V2000
    4.2953    3.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    2.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    1.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700   -2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -3.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527   -2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -3.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -1.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -2.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533   -0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119   -0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    0.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863    1.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6744   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548   -0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9818    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    2.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    2.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.3070    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 12 39  1  0  0  0  0
 17 39  1  0  0  0  0
 37 40  1  0  0  0  0
  7 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
 36 42  1  0  0  0  0
 42 43  2  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
  5 53  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0187669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)=C1C2C3=C(CC4C5(C)C6CC6C6(O)COC(=O)C=C(C)COC(=O)CCC(=O)OCC7=C(CC56)C24OC7=O)C2CC2C3(C)C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O13/c1-16-8-29(43)52-15-39(48)24-11-23(24)37(3)25(39)12-22-20(14-51-28(42)7-6-27(41)50-13-16)36(47)53-40(22)26(37)10-19-18-9-21(18)38(4)31(19)32(40)30(33(44)34(38)45)17(2)35(46)49-5/h8,18,21,23-26,32,34,45,48H,6-7,9-15H2,1-5H3

> <INCHI_KEY>
XOCHXEVAPBOSPH-UHFFFAOYSA-N

> <FORMULA>
C40H44O13

> <MOLECULAR_WEIGHT>
732.779

> <EXACT_MASS>
732.278191477

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.56234895604929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.6596913009999974

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.091403494164531

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.944617802869953

> <JCHEM_PKA_STRONGEST_BASIC>
-3.437988039689598

> <JCHEM_POLAR_SURFACE_AREA>
189.03

> <JCHEM_REFRACTIVITY>
182.94670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       8.018   5.887   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.667   4.490   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.782   3.230   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.248   3.366   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.431   1.833   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.965   1.697   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.043   0.376   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.148   0.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.797  -1.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.912  -2.493   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.378  -2.356   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.493  -3.617   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.004  -3.913   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.837  -5.118   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.862  -6.658   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.516  -5.909   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.378  -4.636   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.688  -6.013   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.844  -4.500   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.195  -3.104   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.662  -2.967   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.777  -4.228   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.013  -1.571   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.479  -1.434   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.594  -2.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.830  -0.038   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.715   1.222   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.066   2.619   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.468   2.755   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.951   3.879   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.485   3.743   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.134   2.346   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.249   1.086   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.667   2.210   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.316   0.814   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.065   0.715   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.499  -0.719   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.614  -1.979   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.263  -3.376   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.729  -0.960   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.332   0.457   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.172   1.469   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.308   3.003   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.326  -1.047   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.782  -0.547   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.621   0.465   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.033   1.425   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.179   2.453   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.384   2.821   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.269   4.081   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.850   2.957   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.201   4.354   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.546   0.573   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   53                                                  
CONECT    6    5    7   51                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   47                                                  
CONECT    9    8   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   40                                                  
CONECT   12   11   13   14   39                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   16                                                       
CONECT   16   15   14   17                                                  
CONECT   17   16   18   19   39                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   12   17                                                  
CONECT   40   37    7   11   41                                             
CONECT   41   40   42                                                       
CONECT   42   41   36   43                                                  
CONECT   43   42                                                            
CONECT   44    9   45   46                                                  
CONECT   45   44   46                                                       
CONECT   46   45   44   47                                                  
CONECT   47   46    8   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    6   52                                                  
CONECT   52   51                                                            
CONECT   53    5                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  122    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1,.0,.0,.0,.0,.0,.0,]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoic acid	Generator
Methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoic acid	Generator

Chemical Formula

C₄₀H₄₄O₁₃

Average Mass

732.7790 Da

Monoisotopic Mass

732.27819 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)=C1C2C3=C(CC4C5(C)C6CC6C6(O)COC(=O)C=C(C)COC(=O)CCC(=O)OCC7=C(CC56)C24OC7=O)C2CC2C3(C)C(O)C1=O

InChI Identifier

InChI=1S/C40H44O13/c1-16-8-29(43)52-15-39(48)24-11-23(24)37(3)25(39)12-22-20(14-51-28(42)7-6-27(41)50-13-16)36(47)53-40(22)26(37)10-19-18-9-21(18)38(4)31(19)32(40)30(33(44)34(38)45)17(2)35(46)49-5/h8,18,21,23-26,32,34,45,48H,6-7,9-15H2,1-5H3

InChI Key

XOCHXEVAPBOSPH-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
Chloranthus fortunei	LOTUS Database	35616633
Chloranthus japonicus	LOTUS Database	35616633
Chloranthus spicatus	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
Pentacarboxylic acid or derivatives
Macrolide
Naphthofuran
2-furanone
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Ketone
Cyclic ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.84	ALOGPS
logP	1.66	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	189.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	182.95 m³·mol⁻¹	ChemAxon
Polarizability	73.56 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate (NP0187669)

MOL for NP0187669 (methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate)

3D MOL for NP0187669 (methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate)

3D SDF for NP0187669 (methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate)

3D-SDF for NP0187669 (methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate)

PDB for NP0187669 (methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate)

3D PDB for NP0187669 (methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate)

SMILES for NP0187669 (methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate)

INCHI for NP0187669 (methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate)

Structure for NP0187669 (methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate)

3D Structure for NP0187669 (methyl 2-{18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1²⁵,²⁹.0¹,²³.0⁴,³⁴.0¹⁹,²¹.0²²,³⁶.0²⁶,²⁸.0³³,³⁷]heptatriaconta-4(34),13,25(37)-trien-32-ylidene}propanoate)