NP-MRD: Showing NP-Card for methyl (1r,4s,5s,6s,7s,8s,10r,14r,15s,16s,18r,19r,22s,23s,25r,26r)-7,14,23-trihydroxy-4-methoxy-6,16,22-trimethyl-25-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate (NP0281330)

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Record Information

Version

2.0

Created at

2022-09-09 07:36:40 UTC

Updated at

2022-09-09 07:36:40 UTC

NP-MRD ID

NP0281330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,4s,5s,6s,7s,8s,10r,14r,15s,16s,18r,19r,22s,23s,25r,26r)-7,14,23-trihydroxy-4-methoxy-6,16,22-trimethyl-25-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate

Description

Methyl (1R,4S,5S,6S,7S,8S,10R,14R,15S,16S,18R,19R,22S,23S,25R,26R)-7,14,23-trihydroxy-4-methoxy-6,16,22-trimethyl-25-{[(2E)-3-phenylprop-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]Heptacos-12-ene-4-carboxylate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. methyl (1r,4s,5s,6s,7s,8s,10r,14r,15s,16s,18r,19r,22s,23s,25r,26r)-7,14,23-trihydroxy-4-methoxy-6,16,22-trimethyl-25-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate is found in Melia azedarach. Based on a literature review very few articles have been published on methyl (1R,4S,5S,6S,7S,8S,10R,14R,15S,16S,18R,19R,22S,23S,25R,26R)-7,14,23-trihydroxy-4-methoxy-6,16,22-trimethyl-25-{[(2E)-3-phenylprop-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]Heptacos-12-ene-4-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209362D          

 50 58  0  0  1  0            999 V2000
    2.7106    2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    1.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    1.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.5177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8124    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    0.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.5661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9956   -0.3073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6115   -0.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8625   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1605   -2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -1.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9704   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -1.7214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4003   -0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.0317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6165    0.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -0.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0392   -0.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279   -1.2232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3550   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.7659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1962    0.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -1.9229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3289   -2.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -2.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.6328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5567   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.0839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1377   -1.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -0.0172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7639    0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    4.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    5.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    3.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -1.3740    0.0000 C   0  0  2  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
  5  3  1  6  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  6  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  6  0  0  0
 20 28  1  0  0  0  0
 16 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  1  0  0  0
 14 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 50 33  1  6  0  0  0
 30 50  1  0  0  0  0
 10 50  1  0  0  0  0
M  END

     RDKit          3D

 94102  0  0  0  0  0  0  0  0999 V2000
   -2.4913    1.1766    5.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.4182    4.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -0.1830    3.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -0.0118    2.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -0.9519    2.2001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4484   -1.5084    3.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -2.2963    4.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961   -2.0418    1.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -2.6128    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -1.5910    0.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5425   -0.3358    1.1337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0045    0.4778    0.0384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2678    1.3822   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -0.3981   -1.2323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6178    0.4103   -2.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919    1.2928   -1.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3688    2.5177   -2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    0.5957   -1.6559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1021    0.3668   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    1.5835    0.3239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9828    2.6472   -0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872    2.4011   -0.9678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6057    3.5006   -1.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412    3.2862   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966    2.0402   -3.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158    1.3534   -2.0639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1043    0.4433   -1.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    1.4115   -0.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6047    2.7879   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -0.8134   -1.7051 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2426   -1.6777   -2.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -2.2441   -2.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -2.8636   -1.2213 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3139   -3.9460   -1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -3.3329   -0.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4775   -2.5425   -0.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -3.2647    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -1.8935    1.5070 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5980   -1.0359    1.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -0.4651    2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -0.6699    3.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.3994    1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    0.6132    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    1.4404   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    1.5713   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    2.3428   -2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449    2.9741   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6961    2.8516   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    2.0728    0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191   -1.5619   -0.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5931    2.2203    4.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.1465    6.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    0.7490    5.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -1.7397    4.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -2.6285    4.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -3.2121    3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -3.4135    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -3.1431    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.2010    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    1.8176   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    2.2554    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    0.9959    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -1.2610   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    2.7041   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143    2.2382   -3.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    3.4636   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -0.3979   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    0.3282    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889   -0.5883    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807    2.0016    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062    2.1513   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883    4.0738   -3.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    1.6499   -4.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7937    0.8360   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    3.1301    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    0.0929   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -1.4732   -2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -3.0222   -3.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -3.6886   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -4.7795   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344   -4.5365   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -4.3927   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -2.8122   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -3.3511    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -4.1015    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -1.9210    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145    0.8488    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    0.1298   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    1.0529   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    2.4330   -3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180    3.5817   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918    3.3308    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543    1.9679    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -1.0543   -0.5989 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  1
  6  7  1  0
  5  8  1  0
  8  9  1  0
 10  9  1  6
 10 50  1  0
 50 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 30 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  6
 20 28  1  0
 28 29  1  6
 28 12  1  0
 12 13  1  6
 12 11  1  0
 11  5  1  0
 38 10  1  0
 49 44  1  0
 12 14  1  0
 11 10  1  0
 33 50  1  0
 28 16  1  0
 26 18  1  0
 26 22  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  9 57  1  0
  9 58  1  0
 50 94  1  1
 30 76  1  6
 32 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  6
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  1
 42 87  1  0
 43 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  1  0
 48 92  1  0
 49 93  1  0
 14 63  1  1
 17 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  6
 19 68  1  0
 19 69  1  0
 20 70  1  1
 22 71  1  1
 24 72  1  0
 25 73  1  0
 27 74  1  0
 29 75  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 11 59  1  1
M  END


  Mrv1652309092209362D          

 50 58  0  0  1  0            999 V2000
    2.7106    2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    1.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    1.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.5177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8124    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    0.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.5661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9956   -0.3073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6115   -0.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8625   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1605   -2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -1.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9704   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -1.7214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4003   -0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.0317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6165    0.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -0.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0392   -0.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279   -1.2232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3550   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.7659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1962    0.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -1.9229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3289   -2.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -2.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.6328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5567   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.0839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1377   -1.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -0.0172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7639    0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    4.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    5.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    3.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -1.3740    0.0000 C   0  0  2  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
  5  3  1  6  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  6  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  6  0  0  0
 20 28  1  0  0  0  0
 16 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  1  0  0  0
 14 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 50 33  1  6  0  0  0
 30 50  1  0  0  0  0
 10 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]1(OC)OC[C@]23[C@@H]4[C@@H](OC[C@@]4(C)[C@@H](O)C[C@H]2OC(=O)\C=C\C2=CC=CC=C2)[C@@H]2O[C@@]4(C)[C@H]5C[C@H](O[C@H]6OC=C[C@@]56O)[C@@]4(O)[C@@]2(C)[C@@H]13

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O13/c1-31-17-46-25-26(31)34(22(16-21(31)38)48-24(39)12-11-19-9-7-6-8-10-19)18-47-36(44-5,29(40)43-4)28(34)32(2)27(25)50-33(3)20-15-23(37(32,33)42)49-30-35(20,41)13-14-45-30/h6-14,20-23,25-28,30,38,41-42H,15-18H2,1-5H3/b12-11+/t20-,21+,22-,23+,25-,26-,27+,28-,30-,31+,32-,33+,34-,35-,36+,37-/m1/s1

> <INCHI_KEY>
UPZJANQVCYBAES-JTGRQZBVSA-N

> <FORMULA>
C37H44O13

> <MOLECULAR_WEIGHT>
696.746

> <EXACT_MASS>
696.278191477

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.23892300124126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,4S,5S,6S,7S,8S,10R,14R,15S,16S,18R,19R,22S,23S,25R,26R)-7,14,23-trihydroxy-4-methoxy-6,16,22-trimethyl-25-{[(2E)-3-phenylprop-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1^{8,15}.0^{1,5}.0^{6,18}.0^{7,16}.0^{10,14}.0^{22,26}]heptacos-12-ene-4-carboxylate

> <JCHEM_LOGP>
1.5532070359999988

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.651954573998346

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.038311181632274

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9996932642557033

> <JCHEM_POLAR_SURFACE_AREA>
168.67000000000002

> <JCHEM_REFRACTIVITY>
171.09019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,4S,5S,6S,7S,8S,10R,14R,15S,16S,18R,19R,22S,23S,25R,26R)-7,14,23-trihydroxy-4-methoxy-6,16,22-trimethyl-25-{[(2E)-3-phenylprop-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1^{8,15}.0^{1,5}.0^{6,18}.0^{7,16}.0^{10,14}.0^{22,26}]heptacos-12-ene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       5.060   5.007   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.747   3.499   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.897   2.474   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.359   2.958   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.584   0.966   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.116   0.813   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.015   2.064   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.117   1.435   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.653   0.210   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.130  -1.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.592  -0.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.741  -1.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.210  -0.131   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.429  -3.106   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.766  -3.869   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.906  -2.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.278  -4.328   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.398  -3.213   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.081  -1.458   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.975  -0.059   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.484   0.246   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.664  -0.744   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.140  -0.305   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.014  -1.573   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.078  -2.796   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.626  -2.283   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.863  -3.805   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.272  -1.430   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.833   0.046   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.967  -3.589   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.347  -4.999   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.815  -4.846   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.355  -3.048   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.039  -3.848   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.205  -2.023   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.257  -2.506   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.518  -0.515   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.980  -0.032   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.293   1.476   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.143   2.501   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.681   2.017   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.456   4.009   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.306   5.033   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.619   6.541   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.469   7.566   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.782   9.074   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.244   9.557   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.394   8.532   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.081   7.024   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.817  -2.565   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    8   11                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   38   50                                             
CONECT   11   10    5   12                                                  
CONECT   12   11   13   14   28                                             
CONECT   13   12                                                            
CONECT   14   12   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   28                                             
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   18   22   27                                             
CONECT   27   26                                                            
CONECT   28   20   16   12   29                                             
CONECT   29   28                                                            
CONECT   30   14   31   50                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   50                                             
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   10   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   33   30   10                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  116    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,4S,5S,6S,7S,8S,10R,14R,15S,16S,18R,19R,22S,23S,25R,26R)-7,14,23-trihydroxy-4-methoxy-6,16,22-trimethyl-25-{[(2E)-3-phenylprop-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1,.0,.0,.0,.0,.0,]heptacos-12-ene-4-carboxylic acid	Generator

Chemical Formula

C₃₇H₄₄O₁₃

Average Mass

696.7460 Da

Monoisotopic Mass

696.27819 Da

IUPAC Name

methyl (1R,4S,5S,6S,7S,8S,10R,14R,15S,16S,18R,19R,22S,23S,25R,26R)-7,14,23-trihydroxy-4-methoxy-6,16,22-trimethyl-25-{[(2E)-3-phenylprop-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1^{8,15}.0^{1,5}.0^{6,18}.0^{7,16}.0^{10,14}.0^{22,26}]heptacos-12-ene-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]1(OC)OC[C@]23[C@@H]4[C@@H](OC[C@@]4(C)[C@@H](O)C[C@H]2OC(=O)\C=C\C2=CC=CC=C2)[C@@H]2O[C@@]4(C)[C@H]5C[C@H](O[C@H]6OC=C[C@@]56O)[C@@]4(O)[C@@]2(C)[C@@H]13

InChI Identifier

InChI=1S/C37H44O13/c1-31-17-46-25-26(31)34(22(16-21(31)38)48-24(39)12-11-19-9-7-6-8-10-19)18-47-36(44-5,29(40)43-4)28(34)32(2)27(25)50-33(3)20-15-23(37(32,33)42)49-30-35(20,41)13-14-45-30/h6-14,20-23,25-28,30,38,41-42H,15-18H2,1-5H3/b12-11+/t20-,21+,22-,23+,25-,26-,27+,28-,30-,31+,32-,33+,34-,35-,36+,37-/m1/s1

InChI Key

UPZJANQVCYBAES-JTGRQZBVSA-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
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Cinnamic acid or derivatives
Cinnamic acid ester
Furopyran
Styrene
Ketal
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Pyran
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Furan
Dihydrofuran
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	1.55	ChemAxon
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	168.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	171.09 m³·mol⁻¹	ChemAxon
Polarizability	70.24 Å³	ChemAxon
Number of Rings	9	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

163190003

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]