NP-MRD: Showing NP-Card for (-)-Borivilianoside E (NP0081329)

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Record Information

Version

2.0

Created at

2022-04-29 02:17:33 UTC

Updated at

2022-04-29 02:17:33 UTC

NP-MRD ID

NP0081329

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Borivilianoside E

Description

(2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]oxy]oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol 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. (-)-Borivilianoside E is found in Chlorophytum borivilianum. Based on a literature review very few articles have been published on (2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]oxy]oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204172D          

112125  0  0  1  0            999 V2000
    7.0487    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190    4.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9656    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    3.4814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7717    4.2186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2251    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    4.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4948    3.5773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8651    2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    3.6252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3009    4.3624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7543    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    4.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3516    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0845    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6428    3.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    4.3044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0604    4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    4.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    5.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    4.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426    4.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3256    5.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789    6.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6025    6.1427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9728    5.4054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.8898    3.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    3.9310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0837    3.1937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.3606    3.8351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9903    4.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1667    4.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4436    5.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2672    5.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1842    3.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2776    2.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1012    2.3606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4714    1.6234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2951    1.5754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7484    2.2647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3781    3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5545    3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5720    2.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4889    0.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.2192    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0428    2.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4961    2.7622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1258    3.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5792    4.1888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4028    4.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7730    3.4036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3197    2.7143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6900    1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5967    3.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8561    4.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2089    4.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9598    0.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0531   -0.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1945    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7237    1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4086    6.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8620    7.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    8.3544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6681    8.4023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2978    9.1395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7511    9.8288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5747    9.7809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9450    9.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280   10.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  8 11  1  0  0  0  0
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M  END

     RDKit          3D

232245  0  0  0  0  0  0  0  0999 V2000
   -5.5818   -9.2071   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614   -8.1790   -2.2240 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292204172D          

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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
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 11 17  1  6  0  0  0
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 15 20  1  0  0  0  0
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  5 29  1  6  0  0  0
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 38 43  1  0  0  0  0
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 40 47  1  6  0  0  0
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 48 49  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 51 54  1  6  0  0  0
 50 55  1  6  0  0  0
 56 55  1  6  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
 60 61  1  0  0  0  0
 56 61  1  0  0  0  0
 60 62  1  6  0  0  0
 62 63  1  0  0  0  0
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 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
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 64 69  1  0  0  0  0
 69 70  1  1  0  0  0
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 66 73  1  1  0  0  0
 59 74  1  1  0  0  0
 58 75  1  6  0  0  0
 76 75  1  6  0  0  0
 76 77  1  0  0  0  0
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 77 86  1  1  0  0  0
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101102  1  0  0  0  0
103102  1  1  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
103108  1  0  0  0  0
107109  1  6  0  0  0
106110  1  1  0  0  0
105111  1  6  0  0  0
104112  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0081329

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C73H120O39/c1-24-9-14-73(99-19-24)25(2)40-35(112-73)16-32-30-8-7-28-15-29(10-12-71(28,5)31(30)11-13-72(32,40)6)102-69-61(51(88)45(82)38(106-69)22-97-63-53(90)48(85)41(78)26(3)100-63)110-70-62(111-65-52(89)43(80)33(76)20-95-65)60(46(83)37(18-75)104-70)109-66-56(93)58(34(77)21-96-66)107-68-57(94)59(108-67-55(92)50(87)44(81)36(17-74)103-67)47(84)39(105-68)23-98-64-54(91)49(86)42(79)27(4)101-64/h24-70,74-94H,7-23H2,1-6H3/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+,51+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61-,62-,63-,64-,65+,66+,67+,68+,69-,70+,71+,72+,73-/m1/s1

> <INCHI_KEY>
SUCVGEQWQJCCBT-HQKZMXRBSA-N

> <FORMULA>
C73H120O39

> <MOLECULAR_WEIGHT>
1621.724

> <EXACT_MASS>
1620.740674044

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_ATOM_COUNT>
232

> <JCHEM_AVERAGE_POLARIZABILITY>
165.3204635607716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'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]oxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-5.4793104126666625

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.93088981766997

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.55670241505373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216345358644

> <JCHEM_POLAR_SURFACE_AREA>
590.9700000000003

> <JCHEM_REFRACTIVITY>
363.7098999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'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]oxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      13.158   9.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.849   7.696   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.003   6.409   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.465   6.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.774   7.875   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.620   9.161   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.237   7.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.390   6.678   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.082   5.301   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.619   5.212   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.853   6.767   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.162   8.143   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.008   9.430   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.545   9.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.639   7.911   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.390   6.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.758   5.684   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.867   6.159   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.176   7.536   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.271   8.618   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.039  10.141   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.200   6.344   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.320   6.594   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.863   8.035   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.113   9.226   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.632   8.976   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.383   8.285   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.330   9.440   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.083   9.251   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.386   7.606   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.232   8.893   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.541  10.269   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.387  11.556   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.925  11.466   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.616  10.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.770   8.803   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.461   7.427   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.998   7.338   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.690   5.962   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.227   5.872   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.073   7.159   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.382   8.535   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      20.845   8.624   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      23.228   9.822   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      24.766   9.732   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      24.611   7.069   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      22.918   4.496   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      24.456   4.406   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.147   3.030   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.684   2.941   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.530   4.227   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.839   5.604   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      25.302   5.693   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      29.068   4.138   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      27.375   1.565   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      28.913   1.475   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.604   0.099   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.141   0.009   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      31.987   1.296   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      31.296   2.672   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      29.759   2.762   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      32.142   3.959   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      33.680   3.870   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      34.526   5.156   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      33.835   6.532   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      34.681   7.819   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      36.218   7.730   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      36.910   6.353   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      36.063   5.067   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      36.755   3.691   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      38.447   6.264   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      37.065   9.016   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      33.990   9.195   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      33.525   1.207   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      31.832  -1.367   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      33.370  -1.456   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      34.061  -2.832   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      35.598  -2.922   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      36.445  -1.635   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      35.753  -0.259   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      34.216  -0.170   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      36.600   1.028   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      35.908   2.404   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      37.982  -1.725   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      36.290  -4.298   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      33.215  -4.119   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      28.758  -1.188   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      24.301   1.744   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      19.843   4.675   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      20.535   3.299   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      22.072   3.209   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      22.763   1.833   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      21.917   0.546   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      20.380   0.636   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      19.688   2.012   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      18.151   2.102   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      19.533  -0.651   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      22.608  -0.830   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      20.153  10.001   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      18.771  12.753   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      15.696  12.932   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      16.542  14.219   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      15.851  15.595   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      14.314  15.684   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      13.623  17.060   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      14.469  18.347   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      16.006  18.258   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      16.697  16.881   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      16.852  19.544   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      13.778  19.723   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      12.085  17.150   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      13.468  14.398   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   29                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17                                                  
CONECT   12   11   13   15   28                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   11                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   22   26                                             
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   19                                                       
CONECT   27   24                                                            
CONECT   28   12                                                            
CONECT   29    5                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34  101                                                  
CONECT   34   33   35  100                                                  
CONECT   35   34   36   99                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   89                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41                                                            
CONECT   47   40   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   88                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   51                                                            
CONECT   55   50   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   87                                                  
CONECT   58   57   59   75                                                  
CONECT   59   58   60   74                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60   56                                                       
CONECT   62   60   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   73                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69   71                                                  
CONECT   69   68   64   70                                                  
CONECT   70   69                                                            
CONECT   71   68                                                            
CONECT   72   67                                                            
CONECT   73   66                                                            
CONECT   74   59                                                            
CONECT   75   58   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78   86                                                  
CONECT   78   77   79   85                                                  
CONECT   79   78   80   84                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80   76                                                       
CONECT   82   80   83                                                       
CONECT   83   82                                                            
CONECT   84   79                                                            
CONECT   85   78                                                            
CONECT   86   77                                                            
CONECT   87   57                                                            
CONECT   88   49                                                            
CONECT   89   39   90                                                       
CONECT   90   89   91   95                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94   98                                                  
CONECT   94   93   95   97                                                  
CONECT   95   94   90   96                                                  
CONECT   96   95                                                            
CONECT   97   94                                                            
CONECT   98   93                                                            
CONECT   99   35                                                            
CONECT  100   34                                                            
CONECT  101   33  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104  108                                                  
CONECT  104  103  105  112                                                  
CONECT  105  104  106  111                                                  
CONECT  106  105  107  110                                                  
CONECT  107  106  108  109                                                  
CONECT  108  107  103                                                       
CONECT  109  107                                                            
CONECT  110  106                                                            
CONECT  111  105                                                            
CONECT  112  104                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  250    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₃H₁₂₀O₃₉

Average Mass

1621.7240 Da

Monoisotopic Mass

1620.74067 Da

IUPAC Name

(2R,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'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]oxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-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]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1

InChI Identifier

InChI=1S/C73H120O39/c1-24-9-14-73(99-19-24)25(2)40-35(112-73)16-32-30-8-7-28-15-29(10-12-71(28,5)31(30)11-13-72(32,40)6)102-69-61(51(88)45(82)38(106-69)22-97-63-53(90)48(85)41(78)26(3)100-63)110-70-62(111-65-52(89)43(80)33(76)20-95-65)60(46(83)37(18-75)104-70)109-66-56(93)58(34(77)21-96-66)107-68-57(94)59(108-67-55(92)50(87)44(81)36(17-74)103-67)47(84)39(105-68)23-98-64-54(91)49(86)42(79)27(4)101-64/h24-70,74-94H,7-23H2,1-6H3/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+,51+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61-,62-,63-,64-,65+,66+,67+,68+,69-,70+,71+,72+,73-/m1/s1

InChI Key

SUCVGEQWQJCCBT-HQKZMXRBSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Chlorophytum borivilianum	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
Oligosaccharide
O-glycosyl compound
Glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.66	ALOGPS
logP	-5.5	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	39	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	590.97 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	363.71 m³·mol⁻¹	ChemAxon
Polarizability	165.32 Å³	ChemAxon
Number of Rings	14	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

163106042

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Borivilianoside E (NP0081329)

MOL for NP0081329 ((-)-Borivilianoside E)

3D MOL for NP0081329 ((-)-Borivilianoside E)

3D SDF for NP0081329 ((-)-Borivilianoside E)

3D-SDF for NP0081329 ((-)-Borivilianoside E)

PDB for NP0081329 ((-)-Borivilianoside E)

3D PDB for NP0081329 ((-)-Borivilianoside E)

SMILES for NP0081329 ((-)-Borivilianoside E)

INCHI for NP0081329 ((-)-Borivilianoside E)

Structure for NP0081329 ((-)-Borivilianoside E)

3D Structure for NP0081329 ((-)-Borivilianoside E)