NP-MRD: Showing NP-Card for (2s,3r,4s,5r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-methyl-6-[(1'r,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol (NP0217543)

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Record Information

Version

2.0

Created at

2022-09-05 17:55:23 UTC

Updated at

2022-09-05 17:55:23 UTC

NP-MRD ID

NP0217543

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-methyl-6-[(1'r,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol

Description

CHEMBL507463 belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. (2s,3r,4s,5r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-methyl-6-[(1'r,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol is found in Solanum asperolanatum. Based on a literature review very few articles have been published on CHEMBL507463.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052219552D          

 50 57  0  0  1  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6385   -0.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1852   -0.2132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3616   -0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9082    0.4282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0846    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2785    1.1654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8252    1.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1021    1.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4724    1.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2960    1.9985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7493    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5729    1.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9432    2.0944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7668    2.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4899    2.7837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8602    3.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6663    2.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2130    3.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5554    0.5240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3791    0.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  5  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 22 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  1  0  0  0
 14 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  1  0  0  0
 48 46  1  1  0  0  0
  9 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END

     RDKit          3D

112119  0  0  0  0  0  0  0  0999 V2000
   -9.8970    3.0428    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520    3.2899    1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3457    2.2456    2.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202    1.9591    2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729    1.9326    1.1387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2734    2.9400    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5177    3.3180   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370    2.0577    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5411    1.3190    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.1837   -0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2234   -0.7384    0.1966 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1828   -0.9393   -0.1517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4178   -0.3244   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -0.7215    0.9594 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2727    0.1662    2.8261 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8408    1.5106    3.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -0.7430    2.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6342   -0.6328    1.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.6205    1.8768    0.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489    2.1928    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6111    2.9639   -1.2329 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7996    3.4065   -1.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1004   -2.3140   -2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8401   -1.6804   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6349    0.6383   -0.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.6300    3.8419    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 53  1  0
  7 59  1  0
  7 60  1  0
M  END


  Mrv1652309052219552D          

 50 57  0  0  1  0            999 V2000
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   11.4724    1.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2960    1.9985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7493    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5729    1.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9432    2.0944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7668    2.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4899    2.7837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8602    3.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6663    2.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2130    3.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5554    0.5240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3791    0.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3512   -3.0662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  5  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
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 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 22 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  1  0  0  0
 14 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 12 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  1  0  0  0
 48 46  1  1  0  0  0
  9 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0217543

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O12/c1-17-6-11-38(46-15-17)18(2)28-27(50-38)14-23-21-13-26(24-12-20(39)7-9-36(24,4)22(21)8-10-37(23,28)5)48-35-32(44)33(29(41)19(3)47-35)49-34-31(43)30(42)25(40)16-45-34/h17-35,39-44H,6-16H2,1-5H3/t17-,18-,19+,20-,21+,22-,23-,24+,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,36+,37-,38+/m0/s1

> <INCHI_KEY>
SZRYARBVBSFVQW-WYQNDIEYSA-N

> <FORMULA>
C38H62O12

> <MOLECULAR_WEIGHT>
710.902

> <EXACT_MASS>
710.424127436

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.40368651980933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-methyl-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
2.159693755666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.502091760793355

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.966049171126576

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909907093708814

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
178.3288000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-methyl-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.048  -6.825   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.725  -1.685   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.879  -0.398   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      19.342  -0.487   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.495   0.799   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.958   0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.187   2.175   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.340   3.462   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.724   2.265   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.415   3.641   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      22.953   3.731   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      23.799   2.444   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.336   2.533   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.027   3.910   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      27.565   3.999   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      25.181   5.196   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      25.872   6.572   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      23.644   5.107   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      22.798   6.393   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      21.570   0.978   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      23.108   1.068   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   49                                             
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   48                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   46                                                  
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31                                                            
CONECT   33   22   16   34                                                  
CONECT   34   33                                                            
CONECT   35   14   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   35   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   12   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   11   47   48                                             
CONECT   47   46                                                            
CONECT   48   46    9   49                                                  
CONECT   49   48    5   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₂O₁₂

Average Mass

710.9020 Da

Monoisotopic Mass

710.42413 Da

IUPAC Name

(2S,3R,4S,5R)-2-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-methyl-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1

InChI Identifier

InChI=1S/C38H62O12/c1-17-6-11-38(46-15-17)18(2)28-27(50-38)14-23-21-13-26(24-12-20(39)7-9-36(24,4)22(21)8-10-37(23,28)5)48-35-32(44)33(29(41)19(3)47-35)49-34-31(43)30(42)25(40)16-45-34/h17-35,39-44H,6-16H2,1-5H3/t17-,18-,19+,20-,21+,22-,23-,24+,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,36+,37-,38+/m0/s1

InChI Key

SZRYARBVBSFVQW-WYQNDIEYSA-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
Solanum asperolanatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.16	ChemAxon
pKa (Strongest Acidic)	11.97	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	178.33 m³·mol⁻¹	ChemAxon
Polarizability	79.4 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23327030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559497

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-methyl-6-[(1'r,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol (NP0217543)

MOL for NP0217543 ((2s,3r,4s,5r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-methyl-6-[(1'r,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0217543 ((2s,3r,4s,5r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-methyl-6-[(1'r,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0217543 ((2s,3r,4s,5r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-methyl-6-[(1'r,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0217543 ((2s,3r,4s,5r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-methyl-6-[(1'r,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol)

PDB for NP0217543 ((2s,3r,4s,5r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-methyl-6-[(1'r,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0217543 ((2s,3r,4s,5r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-methyl-6-[(1'r,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0217543 ((2s,3r,4s,5r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-methyl-6-[(1'r,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0217543 ((2s,3r,4s,5r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-methyl-6-[(1'r,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol)

Structure for NP0217543 ((2s,3r,4s,5r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-methyl-6-[(1'r,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0217543 ((2s,3r,4s,5r)-2-{[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-methyl-6-[(1'r,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,16's,18's,19's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-oloxy]oxan-4-yl]oxy}oxane-3,4,5-triol)