NP-MRD: Showing NP-Card for 3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-hexahydro-1h-naphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid (NP0200720)

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Record Information

Version

2.0

Created at

2022-09-04 19:37:28 UTC

Updated at

2022-09-04 19:37:28 UTC

NP-MRD ID

NP0200720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-hexahydro-1h-naphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid

Description

3-(2-{2-[5,5,8A-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-decahydronaphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. 3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-hexahydro-1h-naphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid is found in Lansium domesticum. 3-(2-{2-[5,5,8A-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-decahydronaphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151516332D          

 47 50  0  0  0  0            999 V2000
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113    2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    1.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    0.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  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
 21 35  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

108111  0  0  0  0  0  0  0  0999 V2000
   -7.6908   -2.5191    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1943   -1.8098    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4762   -2.4803    2.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677   -0.5945    1.2993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3802    0.0202    2.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404    0.7809    2.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029    1.0314    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    1.9545    2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5724    0.5520    0.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7750    0.7930   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    0.2611   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    0.5904   -0.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7389    1.9679   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    2.9388    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    2.2236   -1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.6800   -1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    0.3459   -1.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3011    0.2163   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    0.9911   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    0.6784    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -1.2597   -0.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7724   -1.5516    0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -2.1012   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517   -2.3254    0.8373 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0409   -2.8689    0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9579   -2.0322   -0.3400 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9800   -2.6013   -0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191   -1.0040    0.7507 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5183   -0.2654    0.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016    0.4576    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4857    1.9806   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7651    0.0400   -0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1328   -0.1549    0.8714 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3548    1.0801    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087   -1.0159    1.5473 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5299   -1.2698    2.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -2.1229   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -1.3852    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -0.3437   -0.9341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6760   -1.0917   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1234    0.4178    0.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6739    1.7735    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377    0.0708   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8849    0.0955   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4415    1.4778   -1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6817    2.4370   -1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7942    1.7244   -1.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2402   -3.4719    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6557   -2.4150   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0799   -3.3573    2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0566   -1.8001    3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4908   -2.7179    3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2910   -1.1615    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157   -0.8367    3.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2649    0.6391    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    1.1608    3.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    2.6844    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    2.5860    3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.4542    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -0.6395    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    1.9681   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    0.6688   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    0.1825   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -0.8785   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145    0.3206    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    2.9192    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    3.9598   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    3.3132   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    1.7865   -2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    1.7553   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    2.4463   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -0.3212   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    0.9948   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    2.0660   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.6149   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -0.2086    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    1.0771    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    1.4176    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149   -1.4681   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526   -3.0682   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.4385   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   -3.0917    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816   -1.3684   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5537   -3.1978   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4918   -1.6539    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569   -1.4323    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5916    2.3587    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6138    2.2871   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3663    2.3832    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662   -0.0366   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8731    1.7527    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161   -0.4797    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636   -0.7937    3.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -2.7211    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191   -2.8552   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -1.0251    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -2.1766    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -0.5210   -3.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -1.7208   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -1.8632   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4833    1.9611    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856    2.5814    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7589    1.8537    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9989    0.8635   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336   -0.8666   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5840   -0.2955   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9929   -0.4339   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2584    2.4764   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42101  1  0
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M  END


  Mrv1533004151516332D          

 47 50  0  0  0  0            999 V2000
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113    2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102    1.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    0.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  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
 21 35  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC1C(O)OC(COC2CCC3(C)C(CCC4C(C)=CCC(C(C)=C)C4(C)CCC(O)=O)C(=C)CCC3C2(C)C)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H61NO8/c1-21(2)25-12-10-22(3)26(37(25,8)19-17-31(41)42)13-14-27-23(4)11-15-29-36(6,7)30(16-18-38(27,29)9)46-20-28-33(43)34(44)32(35(45)47-28)39-24(5)40/h10,25-30,32-35,43-45H,1,4,11-20H2,2-3,5-9H3,(H,39,40)(H,41,42)

> <INCHI_KEY>
QHBOJGGEJPZRLD-UHFFFAOYSA-N

> <FORMULA>
C38H61NO8

> <MOLECULAR_WEIGHT>
659.905

> <EXACT_MASS>
659.439717928

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.17861123144506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(2-{6-[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl}ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.689753048333332

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.644157327524036

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.616788949993766

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5709761796108523

> <JCHEM_POLAR_SURFACE_AREA>
145.55

> <JCHEM_REFRACTIVITY>
180.6244

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(2-{6-[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl}ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

> <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      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -5.335  -7.700   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.541   4.566   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.818   3.314   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.357   3.368   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.173   2.062   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.712   2.116   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.450   0.702   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   40                                             
CONECT   16   15                                                            
CONECT   17   15   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   20   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   21                                                            
CONECT   36   17   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   15   41                                                  
CONECT   41   40   12   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    9   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    5   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-decahydronaphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoate	Generator

Chemical Formula

C₃₈H₆₁NO₈

Average Mass

659.9050 Da

Monoisotopic Mass

659.43972 Da

IUPAC Name

3-[2-(2-{6-[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl}ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

Traditional Name

3-[2-(2-{6-[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl}ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)OC(COC2CCC3(C)C(CCC4C(C)=CCC(C(C)=C)C4(C)CCC(O)=O)C(=C)CCC3C2(C)C)C(O)C1O

InChI Identifier

InChI=1S/C38H61NO8/c1-21(2)25-12-10-22(3)26(37(25,8)19-17-31(41)42)13-14-27-23(4)11-15-29-36(6,7)30(16-18-38(27,29)9)46-20-28-33(43)34(44)32(35(45)47-28)39-24(5)40/h10,25-30,32-35,43-45H,1,4,11-20H2,2-3,5-9H3,(H,39,40)(H,41,42)

InChI Key

QHBOJGGEJPZRLD-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
Lansium domesticum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Bicyclic monoterpenoid
Monoterpenoid
P-menthane monoterpenoid
Monosaccharide
Oxane
1,2-diol
Hemiacetal
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic 1,3-dipolar compound
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.91	ALOGPS
logP	4.69	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.55 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	180.62 m³·mol⁻¹	ChemAxon
Polarizability	76.18 Å³	ChemAxon
Number of Rings	4	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

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 3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-hexahydro-1h-naphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid (NP0200720)

MOL for NP0200720 (3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-hexahydro-1h-naphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid)

3D MOL for NP0200720 (3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-hexahydro-1h-naphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid)

3D SDF for NP0200720 (3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-hexahydro-1h-naphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid)

3D-SDF for NP0200720 (3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-hexahydro-1h-naphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid)

PDB for NP0200720 (3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-hexahydro-1h-naphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid)

3D PDB for NP0200720 (3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-hexahydro-1h-naphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid)

SMILES for NP0200720 (3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-hexahydro-1h-naphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid)

INCHI for NP0200720 (3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-hexahydro-1h-naphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid)

Structure for NP0200720 (3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-hexahydro-1h-naphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid)

3D Structure for NP0200720 (3-(2-{2-[5,5,8a-trimethyl-2-methylidene-6-({3,4,6-trihydroxy-5-[(1-hydroxyethylidene)amino]oxan-2-yl}methoxy)-hexahydro-1h-naphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl)propanoic acid)