NP-MRD: Showing NP-Card for (-)-Adianthifolioside B (NP0079765)

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Record Information

Version

2.0

Created at

2022-04-29 00:49:03 UTC

Updated at

2022-04-29 00:49:04 UTC

NP-MRD ID

NP0079765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Adianthifolioside B

Description

(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,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,5S,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)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-(2-hydroxybenzoyloxy)-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. (-)-Adianthifolioside B is found in Albizia adianthifolia . Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,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,5S,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)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-(2-hydroxybenzoyloxy)-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


  Mrv1652304292202492D          

126139  0  0  1  0            999 V2000
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.2020   -6.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304292202492D          

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   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2875    7.5964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6744    8.1484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9600    7.7359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1315    6.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    8.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    8.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    8.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    8.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4270    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6319   -1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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116123  1  6  0  0  0
123124  1  0  0  0  0
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  1126  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0079765

> <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)C4=C(O)C=CC=C4)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[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/C83H128O43/c1-29-46(91)55(100)65(123-69-58(103)47(92)35(89)27-110-69)74(112-29)111-28-40-52(97)57(102)66(124-72-61(106)54(99)49(94)37(24-85)115-72)75(118-40)120-44-17-18-80(7)41(79(44,5)6)16-19-81(8)42(80)15-14-32-33-20-78(3,4)45(119-68(108)31-12-10-11-13-34(31)88)22-83(33,43(90)21-82(32,81)9)77(109)126-76-67(56(101)50(95)38(25-86)117-76)125-73-62(107)64(122-71-60(105)53(98)48(93)36(23-84)114-71)63(30(2)113-73)121-70-59(104)51(96)39(26-87)116-70/h10-14,29-30,33,35-67,69-76,84-107H,15-28H2,1-9H3/t29-,30+,33+,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-,69+,70+,71+,72+,73+,74-,75+,76+,80+,81-,82-,83-/m1/s1

> <INCHI_KEY>
LSDHKFVHNGZFOG-UAYMLNQYSA-N

> <FORMULA>
C83H128O43

> <MOLECULAR_WEIGHT>
1813.894

> <EXACT_MASS>
1812.782932782

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
254

> <JCHEM_AVERAGE_POLARIZABILITY>
183.239659393096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,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,5S,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)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-(2-hydroxybenzoyloxy)-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>
0.36

> <JCHEM_LOGP>
-4.334481969333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.632989512187917

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.710878307839193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6855169384617907

> <JCHEM_POLAR_SURFACE_AREA>
676.5700000000004

> <JCHEM_REFRACTIVITY>
412.77029999999957

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,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,5S,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)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-(2-hydroxybenzoyloxy)-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      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.424  -8.566   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.654  -9.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.114  -9.899   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.344  -8.566   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.114  -7.232   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.804  -8.566   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.344 -11.233   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.424 -11.233   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      15.964  -8.566   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.734  -9.899   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.964 -11.233   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.734 -12.567   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.274 -12.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.044 -11.233   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.274  -9.899   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.044  -8.566   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      20.584 -11.233   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.044 -13.900   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.366   3.437   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.056  -0.564   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -2.516   4.771   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       1.334   6.105   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       2.104   7.438   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       3.644   7.438   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       4.414   6.105   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       4.414   8.772   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       3.644  10.106   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.104  10.106   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       1.334   8.772   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       1.334  11.439   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       4.414  11.439   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       3.644  12.773   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       4.270  14.180   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       3.126  15.210   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       1.792  14.440   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       2.112  12.934   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       0.385  15.067   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0       0.224  16.598   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       3.287  16.742   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       5.604  14.950   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       5.954   8.772   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       6.724  10.106   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       8.264  10.106   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       9.034  11.439   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       8.264  12.773   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       6.724  12.773   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0       5.954  11.439   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0       5.954  14.107   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0       6.724  15.440   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       9.034  14.107   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      10.574  11.439   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       9.034   8.772   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -0.206   8.772   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      -5.596   7.438   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       3.035   4.969   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM  113  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0      19.044   2.104   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      19.044  -0.564   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM  123  C   UNK     0      21.354   3.437   0.000  0.00  0.00           C+0
HETATM  124  O   UNK     0      20.584   4.771   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      17.980  -2.803   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
CONECT    1    2    6  126                                                  
CONECT    2    1    3  125                                                  
CONECT    3    2    4  113                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   11                                                            
CONECT   18   10   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   22                                                            
CONECT   28    4   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   40  112                                             
CONECT   33   32   34   37                                                  
CONECT   34   33   29   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44  111                                             
CONECT   40   39   32   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   39   45  110                                             
CONECT   45   44   46                                                       
CONECT   46   45   47  109                                                  
CONECT   47   46   48   52   65                                             
CONECT   48   47   43   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   63   64                                             
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   61                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   56                                                       
CONECT   62   57                                                            
CONECT   63   50                                                            
CONECT   64   50                                                            
CONECT   65   47   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71  107                                                  
CONECT   71   70   72  106                                                  
CONECT   72   71   73  105                                                  
CONECT   73   72   68   74                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   81                                                  
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   93                                                  
CONECT   79   78   80   83                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80   75                                                       
CONECT   82   80                                                            
CONECT   83   79   84                                                       
CONECT   84   83   85   88                                                  
CONECT   85   84   86   92                                                  
CONECT   86   85   87   91                                                  
CONECT   87   86   88   89                                                  
CONECT   88   87   84                                                       
CONECT   89   87   90                                                       
CONECT   90   89                                                            
CONECT   91   86                                                            
CONECT   92   85                                                            
CONECT   93   78   94                                                       
CONECT   94   93   95   99                                                  
CONECT   95   94   96  104                                                  
CONECT   96   95   97  103                                                  
CONECT   97   96   98  102                                                  
CONECT   98   97   99  100                                                  
CONECT   99   98   94                                                       
CONECT  100   98  101                                                       
CONECT  101  100                                                            
CONECT  102   97                                                            
CONECT  103   96                                                            
CONECT  104   95                                                            
CONECT  105   72                                                            
CONECT  106   71                                                            
CONECT  107   70  108                                                       
CONECT  108  107                                                            
CONECT  109   46                                                            
CONECT  110   44                                                            
CONECT  111   39                                                            
CONECT  112   32                                                            
CONECT  113    3  114                                                       
CONECT  114  113  115  119                                                  
CONECT  115  114  116                                                       
CONECT  116  115  117  123                                                  
CONECT  117  116  118  122                                                  
CONECT  118  117  119  121                                                  
CONECT  119  118  114  120                                                  
CONECT  120  119                                                            
CONECT  121  118                                                            
CONECT  122  117                                                            
CONECT  123  116  124                                                       
CONECT  124  123                                                            
CONECT  125    2                                                            
CONECT  126    1                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  278    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₈₃H₁₂₈O₄₃

Average Mass

1813.8940 Da

Monoisotopic Mass

1812.78293 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)C4=C(O)C=CC=C4)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[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/C83H128O43/c1-29-46(91)55(100)65(123-69-58(103)47(92)35(89)27-110-69)74(112-29)111-28-40-52(97)57(102)66(124-72-61(106)54(99)49(94)37(24-85)115-72)75(118-40)120-44-17-18-80(7)41(79(44,5)6)16-19-81(8)42(80)15-14-32-33-20-78(3,4)45(119-68(108)31-12-10-11-13-34(31)88)22-83(33,43(90)21-82(32,81)9)77(109)126-76-67(56(101)50(95)38(25-86)117-76)125-73-62(107)64(122-71-60(105)53(98)48(93)36(23-84)114-71)63(30(2)113-73)121-70-59(104)51(96)39(26-87)116-70/h10-14,29-30,33,35-67,69-76,84-107H,15-28H2,1-9H3/t29-,30+,33+,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-,69+,70+,71+,72+,73+,74-,75+,76+,80+,81-,82-,83-/m1/s1

InChI Key

LSDHKFVHNGZFOG-UAYMLNQYSA-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
Albizia adianthifolia	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
O-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Fatty acyl
Benzenoid
Oxane
Hydroxy acid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Tetrahydrofuran
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
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.36	ALOGPS
logP	-4.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	676.57 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	412.77 m³·mol⁻¹	ChemAxon
Polarizability	183.24 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

162916989

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Adianthifolioside B (NP0079765)

MOL for NP0079765 ((-)-Adianthifolioside B)

3D MOL for NP0079765 ((-)-Adianthifolioside B)

3D SDF for NP0079765 ((-)-Adianthifolioside B)

3D-SDF for NP0079765 ((-)-Adianthifolioside B)

PDB for NP0079765 ((-)-Adianthifolioside B)

3D PDB for NP0079765 ((-)-Adianthifolioside B)

SMILES for NP0079765 ((-)-Adianthifolioside B)

INCHI for NP0079765 ((-)-Adianthifolioside B)

Structure for NP0079765 ((-)-Adianthifolioside B)

3D Structure for NP0079765 ((-)-Adianthifolioside B)