NP-MRD: Showing NP-Card for methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-1-oxatetraphen-5-yl]-2-hydroxyacetate (NP0151138)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 07:24:19 UTC

Updated at

2022-09-02 07:24:20 UTC

NP-MRD ID

NP0151138

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-1-oxatetraphen-5-yl]-2-hydroxyacetate

Description

Methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl]-2-hydroxyacetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl]-2-hydroxyacetate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507482D          

 65 72  0  0  0  0            999 V2000
    1.6303   -1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -1.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -5.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -5.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -6.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -7.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -6.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -6.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -5.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221   -2.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -3.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6911    0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375    2.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776    3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278    3.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    2.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679    2.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    1.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4438    1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997    2.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    2.1679    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
  3  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
  8 10  1  0  0  0  0
  3 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 30 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 57 60  1  0  0  0  0
 51 60  1  0  0  0  0
 60 61  1  0  0  0  0
 49 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

122129  0  0  0  0  0  0  0  0999 V2000
    5.8731    0.9633    3.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138    0.4403    2.7002 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922   -0.4555    1.9748 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4023   -1.6703    2.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    0.1528    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -1.0199    1.0214 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1809   -0.5319    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    0.8447    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    1.2536    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    0.3750    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643   -0.9901    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   -1.4168    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -2.7338    0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -1.8787    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -3.1107   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -1.3964   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -0.0488   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920    0.4058   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038   -0.3888   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6690    0.1335   -0.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4367   -0.3860    0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3721    0.2300   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8285    0.3901   -2.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7812    0.1428   -1.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5148    0.2402   -2.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7385    1.6258    0.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1216    1.8902    1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4075    3.0728    1.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2040    3.4017    2.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769    4.2308    0.8738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3695    5.1770    1.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3471    3.8868   -0.3716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6207    3.4561    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6147    4.2666   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956    2.6247   -0.9995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5291    3.0500   -1.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632   -1.7609   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744   -2.6590   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2510   -2.2782   -0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647   -4.0091   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -4.4039   -0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -5.8808   -0.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3613   -6.2684   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614   -6.5576    0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -6.8185   -0.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1779   -8.2379   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280   -3.5129   -0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415   -2.2231   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    0.8515    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    2.0877    0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -1.7023    0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708   -1.5210   -0.2346 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9939   -2.8738   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586   -0.9484    0.7144 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1466    0.0199    0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428    0.7332    0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0260    0.4117   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0738    1.4914   -1.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2202    1.1986   -1.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3072    1.4228   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    2.7340   -1.8012 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9905    3.8953   -1.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397    2.6875   -1.2140 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4634    4.1112   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.1429    0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    0.2355    4.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    1.8178    3.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368    1.3657    4.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    1.2557    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527   -1.8451    3.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -2.5964    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -1.4764    3.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    0.6533    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    0.8501    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -1.6867    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    1.5364    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    2.2968    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -3.4874    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077    1.4587   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633   -0.2645    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3918    0.9142   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8702    0.5730   -3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8968   -0.7794   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8827    1.6731    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623    2.9738    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    2.5142    3.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3610    4.3353    3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    3.4811    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454    4.7732    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1273    6.0984    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582    4.7313   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4356    5.2998   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6195    3.8865   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4842    4.1981   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3937    2.4155   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    3.6265   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5945   -4.6667   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -6.2825   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -5.5842   -2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -7.2883   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0301   -6.4480    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -8.8619    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8648   -8.4363   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   -8.6532   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -0.8617   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894   -2.9299   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765   -2.9101   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -3.7180   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -1.7247    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9515    0.5325    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4944   -0.5491   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3685    0.4446   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3117    1.7682   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2870    2.5121   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1761    0.8590   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2819    1.2719   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661    2.6194   -2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9080    4.1015   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    2.1453   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175    4.7323   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625    4.1915   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368    4.5492   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 58 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 49  1  0
 49 50  2  0
 49 17  1  0
 17 18  2  0
 18 19  1  0
 19 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 47  1  0
 47 48  1  0
 48 16  2  0
 16 14  1  0
 14 15  2  0
 14 11  1  0
 11 12  2  0
 12 13  1  0
 41 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  0
 45 46  1  0
 19 20  1  0
 20 21  1  1
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 54  3  1  0
 65 56  1  0
 12  7  1  0
 45 42  1  0
 35 26  1  0
 11 10  1  0
 16 17  1  0
 48 37  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  4 70  1  0
  4 71  1  0
  4 72  1  0
  5 73  1  0
  5 74  1  0
  6 75  1  1
 52105  1  6
 53106  1  0
 53107  1  0
 53108  1  0
 54109  1  1
 56110  1  1
 57111  1  0
 57112  1  0
 58113  1  1
 60114  1  0
 60115  1  0
 60116  1  0
 61117  1  6
 62118  1  0
 63119  1  6
 64120  1  0
 64121  1  0
 64122  1  0
  8 76  1  0
  9 77  1  0
 18 79  1  0
 40 97  1  0
 13 78  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 45101  1  1
 46102  1  0
 46103  1  0
 46104  1  0
 21 80  1  0
 26 84  1  1
 28 85  1  1
 29 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  6
 31 90  1  0
 32 91  1  6
 34 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  6
 36 96  1  0
 25 81  1  0
 25 82  1  0
 25 83  1  0
M  END


  Mrv1533004251507482D          

 65 72  0  0  0  0            999 V2000
    1.6303   -1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -1.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -5.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -5.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -6.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -7.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -6.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -6.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -5.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221   -2.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -3.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6911    0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375    2.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776    3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278    3.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    2.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679    2.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    1.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4438    1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997    2.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    2.1679    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
  3  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
  8 10  1  0  0  0  0
  3 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 30 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 57 60  1  0  0  0  0
 51 60  1  0  0  0  0
 60 61  1  0  0  0  0
 49 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0151138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1(C)CC(OC(C)C1OC1CC(OC)C(O)C(C)O1)C1=CC=C2C(=O)C3=CC(=C4C(=O)C=C(OC4=C3C(=O)C2=C1O)C1(C)OC1C)C(O)(C1OC(C)C(O)C(OC)C1O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C46H57NO18/c1-17-33(49)26(57-8)15-29(61-17)64-41-19(3)60-27(16-44(41,5)47-7)21-11-12-22-30(36(21)52)37(53)31-23(35(22)51)13-24(32-25(48)14-28(63-39(31)32)45(6)20(4)65-45)46(56,43(55)59-10)42-38(54)40(58-9)34(50)18(2)62-42/h11-14,17-20,26-27,29,33-34,38,40-42,47,49-50,52,54,56H,15-16H2,1-10H3

> <INCHI_KEY>
RQNWQOXKBDZHHK-UHFFFAOYSA-N

> <FORMULA>
C46H57NO18

> <MOLECULAR_WEIGHT>
911.951

> <EXACT_MASS>
911.357563999

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
96.10788579837833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl]-2-hydroxyacetate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
0.8357147898087594

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.407349549269261

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.295325727871718

> <JCHEM_PKA_STRONGEST_BASIC>
9.321798678863825

> <JCHEM_POLAR_SURFACE_AREA>
267.83

> <JCHEM_REFRACTIVITY>
226.07390000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-1-oxatetraphen-5-yl]-2-hydroxyacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       3.043  -2.108   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.494  -3.546   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.465  -4.741   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.120  -5.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.473  -3.577   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.986  -3.868   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.490  -5.323   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.482  -6.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.986  -7.943   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.969  -6.197   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.961  -7.361   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.465  -8.816   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.978  -9.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.482 -10.562   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.994 -10.853   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.498 -12.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.473 -11.726   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.978 -13.181   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.961 -11.435   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.953 -12.599   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.457  -9.980   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.490  -1.249   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.018   0.788   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.514   2.243   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.531   0.497   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.076   0.788   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.051  -2.704   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.531  -3.577   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.010  -4.450   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.067  -4.450   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.722  -5.199   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.588  -4.207   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.039  -5.645   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.283  -7.166   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.059   2.534   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.223   1.526   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      16.067   3.699   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.563   5.154   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      16.571   6.318   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.067   7.773   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.084   6.027   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      19.092   7.191   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      18.588   4.572   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      20.100   4.281   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      20.604   2.825   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.580   3.408   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      18.084   1.952   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      13.895   3.543   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.186   5.055   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.440   3.039   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      11.276   4.047   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   10                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12                                                       
CONECT   22    6   23   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   49                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   31   38                                                  
CONECT   38   37   28   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   25   42                                                  
CONECT   42   41   22   43                                                  
CONECT   43   42                                                            
CONECT   44   35   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   44   48                                                  
CONECT   48   47                                                            
CONECT   49   30   50   51   62                                             
CONECT   50   49                                                            
CONECT   51   49   52   60                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   57   51   61                                                  
CONECT   61   60                                                            
CONECT   62   49   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-5-yl]-2-hydroxyacetic acid	Generator

Chemical Formula

C₄₆H₅₇NO₁₈

Average Mass

911.9510 Da

Monoisotopic Mass

911.35756 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CNC1(C)CC(OC(C)C1OC1CC(OC)C(O)C(C)O1)C1=CC=C2C(=O)C3=CC(=C4C(=O)C=C(OC4=C3C(=O)C2=C1O)C1(C)OC1C)C(O)(C1OC(C)C(O)C(OC)C1O)C(=O)OC

InChI Identifier

InChI=1S/C46H57NO18/c1-17-33(49)26(57-8)15-29(61-17)64-41-19(3)60-27(16-44(41,5)47-7)21-11-12-22-30(36(21)52)37(53)31-23(35(22)51)13-24(32-25(48)14-28(63-39(31)32)45(6)20(4)65-45)46(56,43(55)59-10)42-38(54)40(58-9)34(50)18(2)62-42/h11-14,17-20,26-27,29,33-34,38,40-42,47,49-50,52,54,56H,15-16H2,1-10H3

InChI Key

RQNWQOXKBDZHHK-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Polycyclic triterpenoid
Triterpenoid
Naphthopyran
Naphthalene
Oxane
Pyran
Cyclic alcohol
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
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	1.9	ALOGPS
logP	0.84	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.3	ChemAxon
pKa (Strongest Basic)	9.32	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	267.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	226.07 m³·mol⁻¹	ChemAxon
Polarizability	96.11 Å³	ChemAxon
Number of Rings	8	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

14587894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-1-oxatetraphen-5-yl]-2-hydroxyacetate (NP0151138)

MOL for NP0151138 (methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-1-oxatetraphen-5-yl]-2-hydroxyacetate)

3D MOL for NP0151138 (methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-1-oxatetraphen-5-yl]-2-hydroxyacetate)

3D SDF for NP0151138 (methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-1-oxatetraphen-5-yl]-2-hydroxyacetate)

3D-SDF for NP0151138 (methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-1-oxatetraphen-5-yl]-2-hydroxyacetate)

PDB for NP0151138 (methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-1-oxatetraphen-5-yl]-2-hydroxyacetate)

3D PDB for NP0151138 (methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-1-oxatetraphen-5-yl]-2-hydroxyacetate)

SMILES for NP0151138 (methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-1-oxatetraphen-5-yl]-2-hydroxyacetate)

INCHI for NP0151138 (methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-1-oxatetraphen-5-yl]-2-hydroxyacetate)

Structure for NP0151138 (methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-1-oxatetraphen-5-yl]-2-hydroxyacetate)

3D Structure for NP0151138 (methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-{5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,6-dimethyl-4-(methylamino)oxan-2-yl}-4,7,12-trioxo-1-oxatetraphen-5-yl]-2-hydroxyacetate)