NP-MRD: Showing NP-Card for (-)-Pithelucoside B (NP0076987)

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Record Information

Version

2.0

Created at

2022-04-28 22:09:56 UTC

Updated at

2022-04-28 22:09:56 UTC

NP-MRD ID

NP0076987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Pithelucoside B

Description

(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-3-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (-)-Pithelucoside B is found in Pithecellobium lucidum . Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-3-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200092D          

119130  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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112119  1  1  0  0  0
M  END

     RDKit          3D

247258  0  0  0  0  0  0  0  0999 V2000
   11.5893    1.9298   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292200092D          

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    1.1465   -4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -5.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691   -0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983   -1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070    0.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    0.8860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4070    1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    2.3149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6445    2.3149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0570    1.6005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6445    0.8860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0570    0.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8820    1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0570    3.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070    3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    3.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070    4.4584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8195    5.1728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4070    5.8873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5820    5.8873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1695    5.1728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5820    4.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445    5.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695    6.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    6.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0570    5.8873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8820    5.8873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2945    6.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8820    7.3162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0570    7.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445    6.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2945    8.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1195    6.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2945    5.1728    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
  1  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
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 60 65  1  6  0  0  0
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 52 67  1  1  0  0  0
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 68 69  1  0  0  0  0
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 71 76  1  6  0  0  0
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 69 78  1  1  0  0  0
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 47 80  1  6  0  0  0
 46 81  1  6  0  0  0
 45 82  1  6  0  0  0
 82 83  1  0  0  0  0
 11 84  1  1  0  0  0
  8 85  1  6  0  0  0
  5 86  1  6  0  0  0
  3 87  1  0  0  0  0
  3 88  1  0  0  0  0
  2 89  1  6  0  0  0
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104108  1  6  0  0  0
103109  1  6  0  0  0
102110  1  1  0  0  0
111110  1  6  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
114115  1  0  0  0  0
115116  1  0  0  0  0
111116  1  0  0  0  0
114117  1  1  0  0  0
113118  1  6  0  0  0
112119  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0076987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)OC(=O)C(\CO)=C\CC[C@](C)(O)C=C)C3(C)C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C80H128O39/c1-12-76(8,104)19-13-14-33(25-81)65(102)113-45-24-80(73(103)119-72-64(55(96)49(90)38(27-83)111-72)118-70-60(101)62(116-69-59(100)52(93)48(89)37(26-82)109-69)61(32(3)108-70)115-68-57(98)50(91)39(28-84)110-68)35(22-74(45,4)5)34-15-16-42-77(9)20-18-44(75(6,7)41(77)17-21-78(42,10)79(34,11)23-43(80)86)114-67-58(99)53(94)51(92)40(112-67)30-106-71-63(54(95)46(87)31(2)107-71)117-66-56(97)47(88)36(85)29-105-66/h12,14-15,31-32,35-64,66-72,81-101,104H,1,13,16-30H2,2-11H3/b33-14+/t31-,32+,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-,66+,67+,68+,69+,70+,71-,72+,76-,77+,78-,79-,80-/m1/s1

> <INCHI_KEY>
XWOLPEBCTZRWEQ-WGNTYWKYSA-N

> <FORMULA>
C80H128O39

> <MOLECULAR_WEIGHT>
1713.865

> <EXACT_MASS>
1712.803274302

> <JCHEM_ACCEPTOR_COUNT>
37

> <JCHEM_ATOM_COUNT>
247

> <JCHEM_AVERAGE_POLARIZABILITY>
175.12054925714966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-3-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-3.9491624976666646

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.99339922944377

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.611543140578826

> <JCHEM_PKA_STRONGEST_BASIC>
-3.679266142617566

> <JCHEM_POLAR_SURFACE_AREA>
617.6500000000003

> <JCHEM_REFRACTIVITY>
398.7603999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-3-{[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <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      11.516   1.654   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.286   0.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.516  -1.013   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.976  -1.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.206   0.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.976   1.654   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.666   0.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.896  -1.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.666  -2.347   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.206  -2.347   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.356  -1.013   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.586   0.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.356   1.654   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.896   1.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.046   0.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.276  -1.013   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.046  -2.347   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.586  -2.347   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.276  -3.681   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.736  -1.013   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.034   0.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.736   1.654   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.276   1.654   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.570   2.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.683   3.193   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.574   0.320   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.344  -1.013   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.574  -2.347   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.884  -1.013   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.654   0.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.194   0.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.964   1.654   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.504   1.654   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.044   1.654   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.814   2.988   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.504   0.114   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.504   3.194   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.753  -2.541   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.194  -2.347   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.956  -2.520   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.795  -4.051   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.492  -2.996   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.171  -4.502   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.316  -5.533   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.996  -7.039   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.469  -7.515   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.613  -6.484   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.293  -4.978   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.438  -3.948   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.902  -4.423   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.047  -3.393   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.511  -3.869   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.832  -5.375   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.687  -6.406   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.223  -5.930   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.007  -7.912   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.296  -5.851   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -8.616  -7.357   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.023  -7.984   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -9.862  -9.515   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.356  -9.836   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -7.586  -8.502   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -7.730 -11.242   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.635 -12.488   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -11.007 -10.546   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -11.456  -7.408   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -7.656  -2.838   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -9.120  -3.314   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -10.265  -2.284   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -11.730  -2.760   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -12.050  -4.266   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -10.905  -5.296   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -9.441  -4.821   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -11.225  -6.803   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0     -12.690  -7.279   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -13.514  -4.742   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -12.874  -1.729   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -9.945  -0.777   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -4.727  -1.887   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -3.078  -6.960   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -0.789  -9.021   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       2.140  -8.069   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       1.820  -9.576   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       6.126  -2.347   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       7.057  -2.545   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       8.436   1.654   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      12.822  -1.830   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      11.570  -2.553   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      13.826   0.320   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      14.596   1.654   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      13.826   2.988   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      14.596   4.321   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      16.136   4.321   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      16.906   2.988   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      16.136   1.654   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      16.906   0.320   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      18.446   2.988   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      16.906   5.655   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      13.826   5.655   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0      14.596   6.989   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      13.826   8.322   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      14.596   9.656   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      13.826  10.990   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      12.286  10.990   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      11.516   9.656   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      12.286   8.322   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0       9.976   9.656   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      11.516  12.323   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      14.596  12.323   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      16.136   9.656   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0      16.906  10.990   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      18.446  10.990   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      19.216  12.323   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      18.446  13.657   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      16.906  13.657   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0      16.136  12.323   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      19.216  14.991   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      20.756  12.323   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      19.216   9.656   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   89                                                  
CONECT    3    2    4   87   88                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   86                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   85                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   84                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   23                                                  
CONECT   16   15   17   20   40                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   11                                                       
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22   15                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36   37                                             
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37   33                                                            
CONECT   38   29   39                                                       
CONECT   39   38                                                            
CONECT   40   16   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   82                                                  
CONECT   46   45   47   81                                                  
CONECT   47   46   48   80                                                  
CONECT   48   47   43   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52   79                                                  
CONECT   52   51   53   67                                                  
CONECT   53   52   54   57                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54   50                                                       
CONECT   56   54                                                            
CONECT   57   53   58                                                       
CONECT   58   57   59   62                                                  
CONECT   59   58   60   66                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61   58                                                       
CONECT   63   61   64                                                       
CONECT   64   63                                                            
CONECT   65   60                                                            
CONECT   66   59                                                            
CONECT   67   52   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70   78                                                  
CONECT   70   69   71   77                                                  
CONECT   71   70   72   76                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72   68                                                       
CONECT   74   72   75                                                       
CONECT   75   74                                                            
CONECT   76   71                                                            
CONECT   77   70                                                            
CONECT   78   69                                                            
CONECT   79   51                                                            
CONECT   80   47                                                            
CONECT   81   46                                                            
CONECT   82   45   83                                                       
CONECT   83   82                                                            
CONECT   84   11                                                            
CONECT   85    8                                                            
CONECT   86    5                                                            
CONECT   87    3                                                            
CONECT   88    3                                                            
CONECT   89    2   90                                                       
CONECT   90   89   91   95                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93   99                                                  
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   92  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102  106                                                  
CONECT  102  101  103  110                                                  
CONECT  103  102  104  109                                                  
CONECT  104  103  105  108                                                  
CONECT  105  104  106  107                                                  
CONECT  106  105  101                                                       
CONECT  107  105                                                            
CONECT  108  104                                                            
CONECT  109  103                                                            
CONECT  110  102  111                                                       
CONECT  111  110  112  116                                                  
CONECT  112  111  113  119                                                  
CONECT  113  112  114  118                                                  
CONECT  114  113  115  117                                                  
CONECT  115  114  116                                                       
CONECT  116  115  111                                                       
CONECT  117  114                                                            
CONECT  118  113                                                            
CONECT  119  112                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  260    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₈₀H₁₂₈O₃₉

Average Mass

1713.8650 Da

Monoisotopic Mass

1712.80327 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)OC(=O)C(\CO)=C\CC[C@](C)(O)C=C)C3(C)C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C80H128O39/c1-12-76(8,104)19-13-14-33(25-81)65(102)113-45-24-80(73(103)119-72-64(55(96)49(90)38(27-83)111-72)118-70-60(101)62(116-69-59(100)52(93)48(89)37(26-82)109-69)61(32(3)108-70)115-68-57(98)50(91)39(28-84)110-68)35(22-74(45,4)5)34-15-16-42-77(9)20-18-44(75(6,7)41(77)17-21-78(42,10)79(34,11)23-43(80)86)114-67-58(99)53(94)51(92)40(112-67)30-106-71-63(54(95)46(87)31(2)107-71)117-66-56(97)47(88)36(85)29-105-66/h12,14-15,31-32,35-64,66-72,81-101,104H,1,13,16-30H2,2-11H3/b33-14+/t31-,32+,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-,66+,67+,68+,69+,70+,71-,72+,76-,77+,78-,79-,80-/m1/s1

InChI Key

XWOLPEBCTZRWEQ-WGNTYWKYSA-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
Archidendron lucidum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty alcohol
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Oxane
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	0.59	ALOGPS
logP	-3.9	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	37	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	617.65 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	398.76 m³·mol⁻¹	ChemAxon
Polarizability	175.12 Å³	ChemAxon
Number of Rings	12	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

163038774

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Pithelucoside B (NP0076987)

MOL for NP0076987 ((-)-Pithelucoside B)

3D MOL for NP0076987 ((-)-Pithelucoside B)

3D SDF for NP0076987 ((-)-Pithelucoside B)

3D-SDF for NP0076987 ((-)-Pithelucoside B)

PDB for NP0076987 ((-)-Pithelucoside B)

3D PDB for NP0076987 ((-)-Pithelucoside B)

SMILES for NP0076987 ((-)-Pithelucoside B)

INCHI for NP0076987 ((-)-Pithelucoside B)

Structure for NP0076987 ((-)-Pithelucoside B)

3D Structure for NP0076987 ((-)-Pithelucoside B)