NP-MRD: Showing NP-Card for (6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid (NP0149318)

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Record Information

Version

2.0

Created at

2022-09-02 05:11:27 UTC

Updated at

2022-09-02 05:11:27 UTC

NP-MRD ID

NP0149318

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid

Description

(6-{[6,16-Dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety (6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518052D          

 66 73  0  0  0  0            999 V2000
    1.7004   -1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6173   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060   -4.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -4.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4147   -5.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0834   -5.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5720   -6.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2407   -7.3227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4852   -6.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963   -7.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9094   -8.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634   -5.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -6.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747   -5.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9547   -5.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234   -6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121   -6.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808   -7.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695   -8.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608   -7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295   -8.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -7.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -6.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148   -5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    1.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436    3.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    3.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    2.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    1.1613    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 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
 19 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  8 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 56 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

     RDKit          3D

138145  0  0  0  0  0  0  0  0999 V2000
    7.5445   -0.1833    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263   -1.3418    1.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2249   -1.0364    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    0.1028    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    0.4813    0.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0957    0.7998    1.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    1.7275   -0.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224    1.5550   -1.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8222    2.7184   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    2.1502   -0.7070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5245    2.9488   -0.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9370    3.7513   -1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    4.5381   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    4.1589   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    5.0362    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401    4.7191    1.2830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0316    5.3011    1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553    3.2720    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751    2.3539    0.6604 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.9556    0.2496    0.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2142   -0.8274   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -1.7954    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2305   -2.3656    1.5479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8379   -3.2277    2.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -4.7720    2.3169 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.2545   -5.2373    3.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -5.7135    2.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2182   -4.9495    0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940   -1.1383    2.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0945   -1.4935    2.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272   -0.2263    1.0331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9186   -0.9828    0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1745   -0.4709   -0.2227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2087   -1.2723    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8155   -2.0351   -0.7836 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1533   -1.4633   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1505    3.2388    1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4537   -0.4078   -0.0546 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9398   -1.7851   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1003   -1.9786    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125   -2.5239   -0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618   -1.8492   -0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1401   -2.1036   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1551   -1.1868   -1.4778 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3888   -1.7960   -2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793   -2.3100   -3.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5707   -0.4675   -0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8984   -0.0218   -0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5930   -1.3422    1.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5003   -0.4673    2.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5084   -0.5255    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584   -2.1309    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419   -0.7012    2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -1.9727    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4238    0.9980    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    0.0298   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -0.0557    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2292    3.6104   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.0231   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    1.9867    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171518052D          

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M  END
> <DATABASE_ID>
NP0149318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OCC(OS(O)(=O)=O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O21S/c1-18(16-58-39-36(52)35(51)32(48)27(15-45)61-39)8-11-44(54)19(2)30-26(64-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)62-41-38(33(49)28(17-59-41)65-66(55,56)57)63-40-37(53)34(50)31(47)20(3)60-40/h6,18-20,22-41,45-54H,7-17H2,1-5H3,(H,55,56,57)

> <INCHI_KEY>
LNSGTQVVVSIYJG-UHFFFAOYSA-N

> <FORMULA>
C44H72O21S

> <MOLECULAR_WEIGHT>
969.1

> <EXACT_MASS>
968.428680512

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
99.60177656395372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-2.934988343376114

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.570425986986036

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9500678612733546

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987566265

> <JCHEM_POLAR_SURFACE_AREA>
330.51

> <JCHEM_REFRACTIVITY>
224.97340000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       3.174  -2.467   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.503  -1.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.841  -2.452   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.850  -3.992   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.290  -6.006   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.086  -7.296   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.998  -8.536   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.529  -8.367   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.441  -9.608   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.822 -11.018   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.734 -12.259   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      19.116 -13.669   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0      17.706 -13.051   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      20.526 -14.288   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      18.498 -15.079   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.292 -11.188   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.673 -12.598   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.379  -9.947   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.849 -10.116   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.230 -11.527   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.143 -12.768   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.524 -14.178   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.436 -15.419   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.993 -14.348   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.375 -15.758   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.081 -13.107   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.551 -13.276   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.700 -11.696   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.788 -10.456   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.495  -0.150   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.157   0.613   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.148   2.153   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.810   2.915   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       1.801   4.455   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.463   5.218   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.455   6.758   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.131   5.233   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.122   6.773   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.469   4.470   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       5.798   5.248   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.477   2.930   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       5.815   2.168   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   52                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   51                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   49                                                  
CONECT   11   10   12   46                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   44                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   24   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   21   33                                                  
CONECT   33   32   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                                                            
CONECT   44   19   14   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   11   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   10   50   51                                             
CONECT   50   49                                                            
CONECT   51   49    8   52                                                  
CONECT   52   51    5   53                                                  
CONECT   53   52                                                            
CONECT   54    2   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   58   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   56   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Value	Source
(6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0,.0,.0,]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonate	Generator
(6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0,.0,.0,]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulphonate	Generator
(6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0,.0,.0,]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulphonic acid	Generator
(6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonate	Generator
(6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulphonate	Generator
(6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₄₄H₇₂O₂₁S

Average Mass

969.1000 Da

Monoisotopic Mass

968.42868 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OCC(OS(O)(=O)=O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C44H72O21S/c1-18(16-58-39-36(52)35(51)32(48)27(15-45)61-39)8-11-44(54)19(2)30-26(64-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)62-41-38(33(49)28(17-59-41)65-66(55,56)57)63-40-37(53)34(50)31(47)20(3)60-40/h6,18-20,22-41,45-54H,7-17H2,1-5H3,(H,55,56,57)

InChI Key

LNSGTQVVVSIYJG-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 angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Angular pyranocoumarins

Alternative Parents

Substituents

Angular pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Fatty acid ester
Pyranone
Fatty acyl
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	-0.42	ALOGPS
logP	-2.9	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	330.51 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	224.97 m³·mol⁻¹	ChemAxon
Polarizability	99.6 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

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 (6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid (NP0149318)

MOL for NP0149318 ((6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid)

3D MOL for NP0149318 ((6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid)

3D SDF for NP0149318 ((6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid)

3D-SDF for NP0149318 ((6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid)

PDB for NP0149318 ((6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid)

3D PDB for NP0149318 ((6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid)

SMILES for NP0149318 ((6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid)

INCHI for NP0149318 ((6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid)

Structure for NP0149318 ((6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid)

3D Structure for NP0149318 ((6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acid)