NP-MRD: Showing NP-Card for Phyloside B (NP0076971)

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Record Information

Version

2.0

Created at

2022-04-28 22:09:04 UTC

Updated at

2022-04-28 22:09:05 UTC

NP-MRD ID

NP0076971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phyloside B

Description

(2R,3R,4R,5S,6S)-6-{[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aR,14bS)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2R,3S,4R,5S)-3,4-dihydroxy-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2R,3R,4R,5S,6S)-3-{[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid 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. Phyloside B is found in Glypsophila patrinii. Based on a literature review very few articles have been published on (2R,3R,4R,5S,6S)-6-{[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aR,14bS)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2R,3S,4R,5S)-3,4-dihydroxy-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2R,3R,4R,5S,6S)-3-{[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200092D          

124137  0  0  1  0            999 V2000
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2980   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304292200092D          

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   -7.5355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8767   -2.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855   -3.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1730   -4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355   -3.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -4.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -3.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1395    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3770    1.1270    0.0000 C   0  0  2  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
   10.6145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6770    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0895    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6770    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   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
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  7 12  1  0  0  0  0
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 86 88  1  0  0  0  0
 19 89  1  1  0  0  0
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  4 91  1  6  0  0  0
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117118  1  0  0  0  0
113118  1  0  0  0  0
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116121  1  1  0  0  0
115122  1  6  0  0  0
  1123  1  0  0  0  0
  1124  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](O[C@H]2CO[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@]6(C)CC[C@@H](O[C@H]7O[C@H]([C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@@H](O[C@H]8O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]8O[C@H]8OC[C@@H](O)[C@@H](O)[C@H]8O[C@H]8OC[C@@H](O)[C@@H](O)[C@H]8O)[C@@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)C(O)=O)[C@@](C)(C=O)[C@H]6CC[C@@]5(C)[C@@]3(C)CC4)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C80H126O44/c1-27-40(87)48(95)55(102)68(111-27)115-36-25-110-67(54(101)47(36)94)118-58-50(97)41(88)28(2)112-71(58)124-74(106)80-17-15-75(3,4)19-30(80)29-9-10-38-76(5)13-12-39(77(6,26-83)37(76)11-14-79(38,8)78(29,7)16-18-80)116-73-63(123-66-53(100)43(90)32(85)23-108-66)61(60(62(122-73)64(104)105)120-69-56(103)49(96)45(92)34(20-81)113-69)121-72-59(51(98)46(93)35(21-82)114-72)119-70-57(44(91)33(86)24-109-70)117-65-52(99)42(89)31(84)22-107-65/h9,26-28,30-63,65-73,81-82,84-103H,10-25H2,1-8H3,(H,104,105)/t27-,28-,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+,65-,66+,67-,68-,69+,70-,71+,72-,73+,76-,77+,78+,79-,80+/m1/s1

> <INCHI_KEY>
YIPSXWXCCWEHBR-COTVRWNRSA-N

> <FORMULA>
C80H126O44

> <MOLECULAR_WEIGHT>
1791.844

> <EXACT_MASS>
1790.762197337

> <JCHEM_ACCEPTOR_COUNT>
43

> <JCHEM_ATOM_COUNT>
250

> <JCHEM_AVERAGE_POLARIZABILITY>
179.49782724387765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-6-{[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aR,14bS)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2R,3S,4R,5S)-3,4-dihydroxy-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2R,3R,4R,5S,6S)-3-{[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-5.871409239333331

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.65373941914274

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2548054817815553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6855121009535026

> <JCHEM_POLAR_SURFACE_AREA>
682.6400000000003

> <JCHEM_REFRACTIVITY>
399.08389999999974

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6S)-6-{[(3R,4S,4aS,6aR,6bR,8aS,12aS,14aR,14bS)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2R,3S,4R,5S)-3,4-dihydroxy-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2R,3R,4R,5S,6S)-3-{[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <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      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.850   4.366   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.136  -0.564   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.446   3.437   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.366   3.437   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.676  -3.231   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.366  -4.565   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.366  -7.232   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.136  -8.566   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.446  -7.232   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.692  -5.470   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -10.986  -1.897   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -11.756  -0.564   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -13.296  -0.564   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -14.066  -1.897   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.296  -3.231   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -11.756  -3.231   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -10.986  -4.565   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -11.756  -5.898   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -13.296  -5.898   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -14.066  -7.232   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -13.296  -8.566   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -11.756  -8.566   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -10.986  -7.232   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -14.066  -9.899   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -15.606  -7.232   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -14.066  -4.565   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -14.703  -3.857   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -15.606  -1.897   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -4.056  -5.898   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -4.826  -7.232   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -4.056  -8.566   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -2.516  -8.566   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -1.746  -7.232   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -0.206  -7.232   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       0.564  -8.566   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -1.746  -9.899   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -4.826  -9.899   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -6.072  -8.137   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -1.585  -6.096   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      15.194   3.437   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      17.504   4.771   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      19.814   3.437   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      17.504   2.104   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      19.814   0.770   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0      22.124   4.771   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      21.354   6.105   0.000  0.00  0.00           O+0
HETATM  115  C   UNK     0      22.124   7.438   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      23.664   7.438   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      24.434   6.105   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      23.664   4.771   0.000  0.00  0.00           C+0
HETATM  119  O   UNK     0      24.434   3.437   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      25.974   6.105   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      24.434   8.772   0.000  0.00  0.00           O+0
HETATM  122  C   UNK     0      21.354   8.772   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
CONECT    1    2    6  123  124                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14   91                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16   90                                             
CONECT   12   11    7   13   15                                             
CONECT   13   12   14                                                       
CONECT   14   13    4                                                       
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   10   20   89                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24   26                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   86                                                  
CONECT   31   30   32   74                                                  
CONECT   32   31   33   44                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   32   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   55                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   46   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   73                                                  
CONECT   60   59   61   72                                                  
CONECT   61   60   56   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   71                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   68                                                       
CONECT   68   67   63                                                       
CONECT   69   66                                                            
CONECT   70   65                                                            
CONECT   71   64                                                            
CONECT   72   60                                                            
CONECT   73   59                                                            
CONECT   74   31   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77   85                                                  
CONECT   77   76   78   84                                                  
CONECT   78   77   79   83                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79   75                                                       
CONECT   81   79   82                                                       
CONECT   82   81                                                            
CONECT   83   78                                                            
CONECT   84   77                                                            
CONECT   85   76                                                            
CONECT   86   30   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   19                                                            
CONECT   90   11                                                            
CONECT   91    4   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   94                                                       
CONECT   94   93   95   99                                                  
CONECT   95   94   96  103                                                  
CONECT   96   95   97  102                                                  
CONECT   97   96   98  101                                                  
CONECT   98   97   99  100                                                  
CONECT   99   98   94                                                       
CONECT  100   98                                                            
CONECT  101   97                                                            
CONECT  102   96                                                            
CONECT  103   95  104                                                       
CONECT  104  103  105  109                                                  
CONECT  105  104  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106  108  112                                                  
CONECT  108  107  109  111                                                  
CONECT  109  108  104  110                                                  
CONECT  110  109                                                            
CONECT  111  108                                                            
CONECT  112  107  113                                                       
CONECT  113  112  114  118                                                  
CONECT  114  113  115                                                       
CONECT  115  114  116  122                                                  
CONECT  116  115  117  121                                                  
CONECT  117  116  118  120                                                  
CONECT  118  117  113  119                                                  
CONECT  119  118                                                            
CONECT  120  117                                                            
CONECT  121  116                                                            
CONECT  122  115                                                            
CONECT  123    1                                                            
CONECT  124    1                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  274    0
END

View in JSmol

Synonyms

Value

Source

(2R,3R,4R,5S,6S)-6-{[(3R,4S,4as,6ar,6BR,8as,12as,14ar,14BS)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2R,3S,4R,5S)-3,4-dihydroxy-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2R,3R,4R,5S,6S)-3-{[(2R,3R,4R,5R)-4,5-dihydroxy-3-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate

Generator

Chemical Formula

C₈₀H₁₂₆O₄₄

Average Mass

1791.8440 Da

Monoisotopic Mass

1790.76220 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](O[C@H]2CO[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@]6(C)CC[C@@H](O[C@H]7O[C@H]([C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]8O)[C@@H](O[C@H]8O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]8O[C@H]8OC[C@@H](O)[C@@H](O)[C@H]8O[C@H]8OC[C@@H](O)[C@@H](O)[C@H]8O)[C@@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)C(O)=O)[C@@](C)(C=O)[C@H]6CC[C@@]5(C)[C@@]3(C)CC4)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C80H126O44/c1-27-40(87)48(95)55(102)68(111-27)115-36-25-110-67(54(101)47(36)94)118-58-50(97)41(88)28(2)112-71(58)124-74(106)80-17-15-75(3,4)19-30(80)29-9-10-38-76(5)13-12-39(77(6,26-83)37(76)11-14-79(38,8)78(29,7)16-18-80)116-73-63(123-66-53(100)43(90)32(85)23-108-66)61(60(62(122-73)64(104)105)120-69-56(103)49(96)45(92)34(20-81)113-69)121-72-59(51(98)46(93)35(21-82)114-72)119-70-57(44(91)33(86)24-109-70)117-65-52(99)42(89)31(84)22-107-65/h9,26-28,30-63,65-73,81-82,84-103H,10-25H2,1-8H3,(H,104,105)/t27-,28-,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+,65-,66+,67-,68-,69+,70-,71+,72-,73+,76-,77+,78+,79-,80+/m1/s1

InChI Key

YIPSXWXCCWEHBR-COTVRWNRSA-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
Glypsophila patrinii	-	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
Steroid
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Fatty acyl
Pyran
Oxane
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
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	0.08	ALOGPS
logP	-5.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	43	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	682.64 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	399.08 m³·mol⁻¹	ChemAxon
Polarizability	179.5 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

162802755

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phyloside B (NP0076971)

MOL for NP0076971 (Phyloside B)

3D MOL for NP0076971 (Phyloside B)

3D SDF for NP0076971 (Phyloside B)

3D-SDF for NP0076971 (Phyloside B)

PDB for NP0076971 (Phyloside B)

3D PDB for NP0076971 (Phyloside B)

SMILES for NP0076971 (Phyloside B)

INCHI for NP0076971 (Phyloside B)

Structure for NP0076971 (Phyloside B)

3D Structure for NP0076971 (Phyloside B)