NP-MRD: Showing NP-Card for methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl}octa-2,4-dienoate (NP0293192)

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Record Information

Version

2.0

Created at

2022-09-10 01:04:46 UTC

Updated at

2022-09-10 01:04:47 UTC

NP-MRD ID

NP0293192

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl}octa-2,4-dienoate

Description

Methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2H-pyran-2-yl}octa-2,4-dienoate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl}octa-2,4-dienoate is found in Stelletta clavosa. Methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2H-pyran-2-yl}octa-2,4-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241501332D          

 51 52  0  0  0  0            999 V2000
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  2  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
 11 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
  5 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 43 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

121122  0  0  0  0  0  0  0  0999 V2000
    5.6393   -2.8875   -4.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739   -1.9673   -3.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5221   -2.2351   -2.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503   -3.3365   -3.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -1.3840   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.2078   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    0.5992   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9757    0.0727   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    1.7545   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8590    2.6909    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3680    3.1365    2.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6143    3.8537    2.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1548    2.0931    3.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    1.3117    3.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7791    2.3264    3.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    1.7454    3.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    0.2382    3.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109   -0.0142    1.9876 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6827    0.5977    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    0.0827    0.6173 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1894   -1.2253    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -2.1387    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    1.0224   -0.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8667    2.4387    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.8982   -0.6975 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9958   -0.3725   -1.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    1.0705    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    0.9727   -0.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4024   -0.2857   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    2.0537   -0.9896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3599    3.4263   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788    1.8666   -1.5486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2757    2.8696   -2.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    1.5979   -0.5511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2133    2.7243    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713    1.6009   -1.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5479    2.8232   -1.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334    1.0611   -0.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7418    1.2299   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964   -0.4626   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5467   -1.0496    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5263   -2.5541    0.3445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6269   -3.1551   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9547   -3.9445   -1.1402 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0064   -3.0913   -0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9172   -3.0197   -1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7993   -5.0524   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7268   -4.3370    1.2352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6112   -4.9290    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5976   -2.9784    1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    0.5472    2.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251   -3.7341   -3.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145   -3.3229   -4.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -2.4498   -4.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514   -1.7011   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624    0.1302   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9007   -0.9607    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4840   -0.0794   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    0.6961    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    2.0130   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371    3.6770    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540    2.3633    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520    3.9387    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1986    3.0893    2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0558    1.4047    3.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    2.6464    4.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    0.6587    4.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    3.3618    3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    2.2906    3.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -0.1745    4.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -0.1832    3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -1.0812    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682    1.7007    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2897    0.4832   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579    0.2803    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625   -2.1994    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -1.7835    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -3.1749    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    0.9620   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    3.1113   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.9224   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    2.5462    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    1.6156   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -1.0607   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    1.9928    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    0.2237    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    0.9845    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9130    1.9634   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    3.6389   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    3.5106    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    4.1702   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840    0.9294   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    3.7480   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    0.6698    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    3.6956    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762    2.7734    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224    2.4530    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783    0.8645   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8799    3.5163   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8160    1.5342    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6946    2.2466   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6870    1.1127   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46115  1  0
M  END


  Mrv1533004241501332D          

 51 52  0  0  0  0            999 V2000
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   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  2  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
 11 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
  5 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 43 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293192

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC1CC=CC(CC(O)CC=C(C)C=CC(=O)OC)O1)C(C)C(O)CC(O)C(C)C(O)C(C)C(O)C(C)CCC1CC(CC(C)O1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C40H70O11/c1-24(14-18-38(44)49-9)13-16-30(41)20-31-11-10-12-32(51-31)22-37(48-8)27(4)35(42)23-36(43)28(5)40(46)29(6)39(45)25(2)15-17-33-21-34(47-7)19-26(3)50-33/h10-11,13-14,18,25-37,39-43,45-46H,12,15-17,19-23H2,1-9H3

> <INCHI_KEY>
PRFYUYVIJXVABS-UHFFFAOYSA-N

> <FORMULA>
C40H70O11

> <MOLECULAR_WEIGHT>
726.989

> <EXACT_MASS>
726.491813074

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
83.2937251752708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2H-pyran-2-yl}octa-2,4-dienoate

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
2.920551796333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.491906975256207

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.03884301066542

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7504131523683517

> <JCHEM_POLAR_SURFACE_AREA>
164.37

> <JCHEM_REFRACTIVITY>
201.21890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2H-pyran-2-yl}octa-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      26.674 -18.480   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      30.675 -16.170   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23    9    5                                                       
CONECT   24    3   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   43                                                       
CONECT   50   45   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Value	Source
Methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2H-pyran-2-yl}octa-2,4-dienoic acid	Generator

Chemical Formula

C₄₀H₇₀O₁₁

Average Mass

726.9890 Da

Monoisotopic Mass

726.49181 Da

IUPAC Name

methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2H-pyran-2-yl}octa-2,4-dienoate

Traditional Name

methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2H-pyran-2-yl}octa-2,4-dienoate

CAS Registry Number

Not Available

SMILES

COC(CC1CC=CC(CC(O)CC=C(C)C=CC(=O)OC)O1)C(C)C(O)CC(O)C(C)C(O)C(C)C(O)C(C)CCC1CC(CC(C)O1)OC

InChI Identifier

InChI=1S/C40H70O11/c1-24(14-18-38(44)49-9)13-16-30(41)20-31-11-10-12-32(51-31)22-37(48-8)27(4)35(42)23-36(43)28(5)40(46)29(6)39(45)25(2)15-17-33-21-34(47-7)19-26(3)50-33/h10-11,13-14,18,25-37,39-43,45-46H,12,15-17,19-23H2,1-9H3

InChI Key

PRFYUYVIJXVABS-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
Stelletta clavosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty alcohol
Fatty acid ester
Oxane
Pyran
Fatty acyl
Enoate ester
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.64	ALOGPS
logP	2.92	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.04	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.37 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	201.22 m³·mol⁻¹	ChemAxon
Polarizability	83.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl}octa-2,4-dienoate (NP0293192)

MOL for NP0293192 (methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl}octa-2,4-dienoate)

3D MOL for NP0293192 (methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl}octa-2,4-dienoate)

3D SDF for NP0293192 (methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl}octa-2,4-dienoate)

3D-SDF for NP0293192 (methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl}octa-2,4-dienoate)

PDB for NP0293192 (methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl}octa-2,4-dienoate)

3D PDB for NP0293192 (methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl}octa-2,4-dienoate)

SMILES for NP0293192 (methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl}octa-2,4-dienoate)

INCHI for NP0293192 (methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl}octa-2,4-dienoate)

Structure for NP0293192 (methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl}octa-2,4-dienoate)

3D Structure for NP0293192 (methyl 7-hydroxy-4-methyl-8-{6-[4,6,8,10-tetrahydroxy-2-methoxy-13-(4-methoxy-6-methyloxan-2-yl)-3,7,9,11-tetramethyltridecyl]-5,6-dihydro-2h-pyran-2-yl}octa-2,4-dienoate)