NP-MRD: Showing NP-Card for 10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate (NP0329872)

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Record Information

Version

2.0

Created at

2022-09-12 14:41:35 UTC

Updated at

2022-09-12 14:41:35 UTC

NP-MRD ID

NP0329872

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate

Description

10'-[(4,5-Dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'λ⁴-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]Dodecane]-4-yl 4-hydroxybenzoate 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. 10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate is found in Breynia fruticosa. 10'-[(4,5-Dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'λ⁴-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]Dodecane]-4-yl 4-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505192D          

 54 60  0  0  0  0            999 V2000
    0.5483   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -1.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -2.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -3.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -2.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -3.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -4.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -5.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466   -3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -3.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -4.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -3.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -3.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614   -3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -3.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521   -2.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -1.3799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -0.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -2.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7811   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788   -1.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921   -1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9211   -1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2100   -2.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256   -2.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4967   -2.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990   -3.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146   -4.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9279   -3.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6435   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3569   -3.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546   -2.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6458   -4.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3614   -5.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9325   -5.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9348   -6.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2169   -4.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5036   -5.2509    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 34 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
 46 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
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
   -3.2975    1.6744    3.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    1.5909    1.5664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9874    0.5117    1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    0.4343   -0.3157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7563    0.6860   -0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -0.2037   -1.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5285    0.3972   -2.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863    1.3305   -2.1905 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.6208    2.8008   -2.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.5816   -0.5322 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1198   -0.6940   -0.9252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0476   -1.5205    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -2.1258    0.5663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4801   -2.4821    1.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -1.3207   -0.0013 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9611   -1.8394   -1.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -1.3504    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -2.2217    1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -0.0598    1.6890 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5156   -0.2593    3.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    0.2025    3.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8328   -0.3426    2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124   -1.2584    3.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827   -1.6703    4.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385   -1.7139    2.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7279   -2.6241    2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6167   -3.0317    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686   -2.4963    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3248   -2.8669   -0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888   -1.5839   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437   -1.2098    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    1.6967    3.5007 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1676    2.3423    3.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    1.9675    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    0.8288    1.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010    0.4961    1.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    0.1684   -0.0531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0579    1.3387   -0.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3084    0.7874   -0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782    0.2252   -1.9468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9886    1.0204   -2.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2989    0.5864   -3.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7650    0.8139   -4.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0356    0.3620   -5.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9602   -0.8325   -3.9742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7980   -0.9981   -4.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9995   -1.7604   -2.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2495   -2.3713   -2.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5594   -1.0661   -1.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8086   -1.8366   -0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638    2.7481   -0.5270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1987    3.3520   -0.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    2.8187    0.8078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8623    2.8296    0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    2.2295    3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    0.6345    3.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    2.1752    3.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490    1.4138    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -0.5815   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.1452   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -0.4194   -3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    1.0083   -3.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    1.2108    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -1.1876   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -0.9183    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -2.3147    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -3.1039   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -3.1208    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -1.1467   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    0.3700    3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016   -1.2962    3.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.1072    4.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8575   -3.0548    3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4025   -3.7421    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1602   -2.3096   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854   -1.1675   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8378   -0.4866    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    2.1610    4.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    1.8197    3.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    2.4550    5.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1844    3.3885    3.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    2.6481    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    2.4935    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    0.6168   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    1.2852   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2718    0.1597   -2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7204    1.2194   -4.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0406    1.8941   -4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4490    0.3370   -3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1857    0.3659   -5.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7656   -1.2371   -4.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649   -1.7667   -4.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2561   -2.5850   -2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1948   -3.2885   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5161   -0.8374   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48 94  1  0
 49 95  1  1
 50 96  1  0
M  END


  Mrv1533004241505192D          

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    5.4562   -1.3799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -0.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -2.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7788   -1.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9279   -3.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3614   -5.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5036   -5.2509    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 34 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
 46 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
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329872

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1COC2(CC1OC(=O)C1=CC=C(O)C=C1)OC1C3C(CC(O)C1(O)C2=O)C(CS3=O)OC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O19S/c1-12-10-47-33(8-17(12)49-29(43)14-3-5-15(36)6-4-14)32(44)34(45)20(37)7-16-19(11-54(46)27(16)28(34)53-33)51-31-26(24(41)21(38)13(2)48-31)52-30-25(42)23(40)22(39)18(9-35)50-30/h3-6,12-13,16-28,30-31,35-42,45H,7-11H2,1-2H3

> <INCHI_KEY>
WUZPPQVIOBHGNW-UHFFFAOYSA-N

> <FORMULA>
C34H46O19S

> <MOLECULAR_WEIGHT>
790.78

> <EXACT_MASS>
790.235400435

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
76.53963765610983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'λ⁴-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-4-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-2.616146010333336

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.038957617881733

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.495215184274358

> <JCHEM_PKA_STRONGEST_BASIC>
-3.357605674120091

> <JCHEM_POLAR_SURFACE_AREA>
297.89

> <JCHEM_REFRACTIVITY>
176.62840000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'λ⁴-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-4-yl 4-hydroxybenzoate

> <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       1.024  -2.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.489  -3.299   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.631  -2.266   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.097  -2.737   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.421  -4.243   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.280  -5.276   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.814  -4.805   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.672  -5.838   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.206  -5.366   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.118  -3.861   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.935  -6.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.611  -7.906   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.752  -8.939   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.218  -8.467   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.360  -9.501   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.543  -6.962   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.401  -5.928   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.665  -3.334   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.913  -4.236   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.419  -3.912   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.452  -5.053   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.980  -6.519   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.475  -6.843   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.003  -8.309   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.441  -5.702   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.819  -7.110   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.901  -5.706   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.000  -6.955   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.857  -4.423   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.692  -2.892   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      10.185  -2.576   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0       9.555  -1.171   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.193  -5.189   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.525  -4.415   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.520  -2.875   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.852  -2.102   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.848  -0.562   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.188  -2.868   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.519  -2.094   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.192  -4.408   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.528  -5.174   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.860  -5.182   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      15.865  -6.722   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.201  -7.488   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.532  -6.714   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      19.868  -7.481   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.199  -6.707   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      21.195  -5.167   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      19.872  -9.021   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      21.208  -9.787   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      18.541  -9.794   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.545 -11.334   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      17.205  -9.028   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      15.873  -9.802   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18   27                                             
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    5   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25    5   28                                                  
CONECT   28   27                                                            
CONECT   29   21   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   20   32                                                  
CONECT   32   31                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   34   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   44   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Value	Source
10'-[(4,5-Dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0,]dodecane]-4-yl 4-hydroxybenzoic acid	Generator
10'-[(4,5-Dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'λ⁴-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-4-yl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₄₆O₁₉S

Average Mass

790.7800 Da

Monoisotopic Mass

790.23540 Da

IUPAC Name

10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-5-methyl-5',12'-dioxo-3'-oxa-12'λ⁴-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecane]-4-yl 4-hydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1COC2(CC1OC(=O)C1=CC=C(O)C=C1)OC1C3C(CC(O)C1(O)C2=O)C(CS3=O)OC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C34H46O19S/c1-12-10-47-33(8-17(12)49-29(43)14-3-5-15(36)6-4-14)32(44)34(45)20(37)7-16-19(11-54(46)27(16)28(34)53-33)51-31-26(24(41)21(38)13(2)48-31)52-30-25(42)23(40)22(39)18(9-35)50-30/h3-6,12-13,16-28,30-31,35-42,45H,7-11H2,1-2H3

InChI Key

WUZPPQVIOBHGNW-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
Breynia fruticosa	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

P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Disaccharide
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Ketal
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
3-furanone
Thiolane
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Sulfoxide
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Sulfinyl compound
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.68	ALOGPS
logP	-2.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	297.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	176.63 m³·mol⁻¹	ChemAxon
Polarizability	76.54 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

73307092

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate (NP0329872)

MOL for NP0329872 (10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate)

3D MOL for NP0329872 (10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate)

3D SDF for NP0329872 (10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate)

3D-SDF for NP0329872 (10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate)

PDB for NP0329872 (10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate)

3D PDB for NP0329872 (10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate)

SMILES for NP0329872 (10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate)

INCHI for NP0329872 (10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate)

Structure for NP0329872 (10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate)

3D Structure for NP0329872 (10'-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6',7'-dihydroxy-4-(4-hydroxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0²,⁶]dodecan]-12'-ium-12'-olate)