NP-MRD: Showing NP-Card for 4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5h-furan-2-one (NP0232560)

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Record Information

Version

2.0

Created at

2022-09-06 13:50:12 UTC

Updated at

2022-09-06 13:50:12 UTC

NP-MRD ID

NP0232560

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5h-furan-2-one

Description

4-{6-[(4-Methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]Heptadecan-14-yl}-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5h-furan-2-one is found in Periploca sepium. 4-{6-[(4-Methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]Heptadecan-14-yl}-2,5-dihydrofuran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504422D          

 50 56  0  0  0  0            999 V2000
    6.9093   -3.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7039   -2.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088   -2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9351   -1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405   -1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469   -1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765   -1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -2.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -2.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3187   -0.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9083   -0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7029   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034   -1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2930   -2.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880   -3.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935   -3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0885   -4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940   -4.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044   -3.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781   -4.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4732   -5.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727   -4.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623   -5.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   -3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4722   -3.5257    0.0000 O   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  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
  7  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
 10 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
 16 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  2  0  0  0  0
 12 34  1  0  0  0  0
  7 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
   -5.6352   -1.7903   -3.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7735   -1.9719   -2.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092   -0.7900   -1.5167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1795   -0.3766   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -0.6876   -0.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1458   -0.8527   -0.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    0.0333    0.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4769   -0.7336    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -0.9073    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.4042    0.4187 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0941    1.4048    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429    0.8002   -0.8322 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9929   -0.0909   -2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    2.1836   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    2.1487   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    1.3312   -0.5426 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7094    2.3194    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1154    2.1564   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850    0.7333   -0.1644 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0162    0.6197   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8342   -0.3092   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2070    0.1069   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2784   -0.5538   -0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1699    1.3308    0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    1.7221    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259   -0.2378   -0.8373 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4515   -0.9500   -1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950   -1.1883    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -1.0233    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435    0.4185    0.3896 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4466    0.5691    1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785    0.5449   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    0.4651   -2.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    1.0266   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -1.9179    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -1.8993    0.6907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7827   -3.3101    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481   -1.0141   -0.1163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3697   -1.6646   -0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4248   -0.9225    0.2634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3976   -0.6671   -0.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3109    0.2893   -0.2605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8165    1.6430   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7105    2.6461   -0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4044    0.3041    1.2518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5735    1.2233    1.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2937   -1.0679    1.8398 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3710   -1.8806    1.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9694   -1.6652    1.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0328   -1.5460    2.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2731   -1.0126   -4.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6643   -1.5424   -3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794   -2.7399   -3.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -0.0246   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936    0.7086   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -0.9046   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    0.1212    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    0.6333    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.3084    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -1.7563    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -1.3299    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -1.7238    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    0.9110    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584    2.3398    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    1.7286    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -1.1716   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    0.0988   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8551    2.4971   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    2.9289   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    3.2291   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    1.8546   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    3.3746   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493    2.2146    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067    2.9392   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    2.2562   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    0.6851    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6803   -1.2721   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6679    2.6963    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5440    1.8820    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234   -1.9973   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646   -0.3502   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983   -1.0011   -2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -1.2834    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507   -2.2135   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -1.3426   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -1.7402    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -0.0663    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    1.5643    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057    0.1072    2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.9306   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403    2.0997   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -1.5268    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073   -3.4464   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -4.0642    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -3.5663    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -0.0489    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867    0.0165    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2947    0.0916   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6400    1.6729   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534    1.8493   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2896    2.9389   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 88  1  0
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 34 91  1  0
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 36 93  1  1
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 40 98  1  1
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 43100  1  0
 43101  1  0
 44102  1  0
 45103  1  6
 46104  1  0
 47105  1  1
 48106  1  0
 49107  1  6
 50108  1  0
M  END


  Mrv1533004171504422D          

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   -0.6581   -1.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0913   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6911   -2.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8812   -1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5504    0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3187   -0.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2935   -3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0885   -4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7044   -3.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4732   -5.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727   -4.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623   -5.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   -3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4722   -3.5257    0.0000 O   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  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
  7  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  2  0  0  0  0
 12 34  1  0  0  0  0
  7 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232560

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2CCC3(C)C(C)(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC34C)C5=O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O12/c1-20-31(50-32-30(43)29(42)28(41)25(18-39)49-32)24(45-6)16-27(47-20)48-22-7-9-36(4)34(2,17-22)11-14-38-10-8-23(21-15-26(40)46-19-21)35(3,33(38)44)12-13-37(36,38)5/h15,20,22-25,27-32,39,41-43H,7-14,16-19H2,1-6H3

> <INCHI_KEY>
ZZIDQAPRFSPBLH-UHFFFAOYSA-N

> <FORMULA>
C38H58O12

> <MOLECULAR_WEIGHT>
706.87

> <EXACT_MASS>
706.392827308

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.78853651113205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.6554771303333333

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210320432977321

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.128171451918296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565219918

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
178.3346

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      12.897  -5.671   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.381  -5.256   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.763  -3.764   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.663  -2.687   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.045  -1.195   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.945  -0.118   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.461  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.079  -2.025   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.596  -2.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.495  -1.362   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.114  -2.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.878   0.130   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.297   1.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.818   1.275   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.323   0.894   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.816  -0.594   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.502   0.458   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.951   0.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.716  -1.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.263  -1.989   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.820  -3.464   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.720  -3.499   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.597  -4.765   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.228  -2.045   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.003  -1.112   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.904  -2.584   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.824  -3.682   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.023  -3.752   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.583  -3.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.980  -1.789   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.245  -3.306   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.890  -1.564   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.001  -2.631   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.361   0.544   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.528  -0.781   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.629  -1.858   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.112  -1.443   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.246  -3.350   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.347  -4.427   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.964  -5.919   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.481  -6.333   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.099  -7.825   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.615  -8.240   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.515  -7.162   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.199  -8.902   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.817 -10.394   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.682  -8.488   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.783  -9.565   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      18.065  -6.996   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      19.548  -6.581   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   30                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   34                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   30   32                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   20                                                       
CONECT   26   19   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   10   16   31                                             
CONECT   31   30                                                            
CONECT   32   26   16   33                                                  
CONECT   33   32                                                            
CONECT   34   12    7                                                       
CONECT   35    5   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    3   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₈O₁₂

Average Mass

706.8700 Da

Monoisotopic Mass

706.39283 Da

IUPAC Name

4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

COC1CC(OC2CCC3(C)C(C)(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC34C)C5=O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H58O12/c1-20-31(50-32-30(43)29(42)28(41)25(18-39)49-32)24(45-6)16-27(47-20)48-22-7-9-36(4)34(2,17-22)11-14-38-10-8-23(21-15-26(40)46-19-21)35(3,33(38)44)12-13-37(36,38)5/h15,20,22-25,27-32,39,41-43H,7-14,16-19H2,1-6H3

InChI Key

ZZIDQAPRFSPBLH-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
Periploca sepium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
2-furanone
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Oxacycle
Dialkyl ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.64	ALOGPS
logP	3.66	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	178.33 m³·mol⁻¹	ChemAxon
Polarizability	76.79 Å³	ChemAxon
Number of Rings	7	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 4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5h-furan-2-one (NP0232560)

MOL for NP0232560 (4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5h-furan-2-one)

3D MOL for NP0232560 (4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5h-furan-2-one)

3D SDF for NP0232560 (4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5h-furan-2-one)

3D-SDF for NP0232560 (4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5h-furan-2-one)

PDB for NP0232560 (4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5h-furan-2-one)

3D PDB for NP0232560 (4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5h-furan-2-one)

SMILES for NP0232560 (4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5h-furan-2-one)

INCHI for NP0232560 (4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5h-furan-2-one)

Structure for NP0232560 (4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5h-furan-2-one)

3D Structure for NP0232560 (4-{6-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,9,10,13-tetramethyl-17-oxotetracyclo[11.3.1.0¹,¹⁰.0⁴,⁹]heptadecan-14-yl}-5h-furan-2-one)