NP-MRD: Showing NP-Card for kalopanaxsaponin b (NP0173695)

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Record Information

Version

2.0

Created at

2022-09-03 10:52:19 UTC

Updated at

2022-09-03 10:52:19 UTC

NP-MRD ID

NP0173695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kalopanaxsaponin b

Description

Kalopanaxsaponin B, also known as akebia saponin PK or akeboside STH, 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. kalopanaxsaponin b is found in Akebia trifoliata, Anemone cernua, Anemone coronaria, Clematis chinensis, Clematis orientalis, Clematis stans, Clematis tibetana, Eleutherococcus sieboldianus, Hedera canariensis, Hedera caucasigena, Hedera colchica, Hedera helix, Hedera nepalensis, Hedera pastuchovii, Kalopanax septemlobus, Anemone dahurica and Stauntonia chinensis. kalopanaxsaponin b was first documented in 2012 (PMID: 24009834). Based on a literature review a small amount of articles have been published on kalopanaxsaponin B (PMID: 23117333).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212522D          

 85 94  0  0  1  0            999 V2000
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M  END

     RDKit          3D

181190  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309032212522D          

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M  END
> <DATABASE_ID>
NP0173695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1

> <INCHI_KEY>
RYHDIBJJJRNDSX-MCGLQMIESA-N

> <FORMULA>
C59H96O26

> <MOLECULAR_WEIGHT>
1221.391

> <EXACT_MASS>
1220.618983211

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
127.88366250976117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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>
0.63

> <JCHEM_LOGP>
-1.3131935240000017

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.082262439378544

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.672254159953445

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029821505

> <JCHEM_POLAR_SURFACE_AREA>
412.82000000000005

> <JCHEM_REFRACTIVITY>
288.4337

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.756 -17.806   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.526 -16.472   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -11.756 -15.138   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -12.526 -13.805   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -11.756 -12.471   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -10.216 -12.471   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.446 -11.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.216  -9.804   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.446  -8.470   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -7.906 -11.137   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.136 -12.471   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.596 -12.471   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.274  -8.470   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      19.044  -7.136   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      20.584  -7.136   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.354  -5.803   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.354  -8.470   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      22.894  -8.470   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      20.584  -9.804   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      21.354 -11.137   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      19.044  -9.804   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      18.274 -11.137   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       1.334 -13.805   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -7.906 -13.805   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -7.136 -15.138   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -9.446 -13.805   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -10.216 -15.138   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0     -14.066 -13.805   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0     -14.836 -12.471   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0     -14.836 -15.138   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -16.376 -15.138   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -14.066 -16.472   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0     -14.836 -17.806   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   84                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   80                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   78                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   76                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   74                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   70                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27   69                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27   29   66                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   64                                                  
CONECT   32   31   33   34   61                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   57                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   38   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   47   56                                                  
CONECT   56   55                                                            
CONECT   57   36   58   59   61                                             
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59                                                            
CONECT   61   57   32   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   31   65   66                                             
CONECT   65   64                                                            
CONECT   66   64   28   67   68                                             
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   20                                                       
CONECT   70   16   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   14   75                                                  
CONECT   75   74                                                            
CONECT   76   11   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76    6   79                                                  
CONECT   79   78                                                            
CONECT   80    4   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82    2   85                                                  
CONECT   85   84                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  188    0
END

View in JSmol

Synonyms

Value	Source
Akebia saponin PK	ChEBI
Akeboside STH	ChEBI
Glycoside L-H2	ChEBI
Hederacoside C	ChEBI
Hederagenin 3-O-alpha-L-rhamnopyranosyl-(1->2)-O-alpha-L-arabinopyranoside 28-O-alpha-L-rhamnopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl ester	ChEBI
Hederoside H1	ChEBI
Pericarsaponin PK	ChEBI
Pulsatilla saponin F	ChEBI
Tauroside H2	ChEBI
Tauroside ST-H2	ChEBI
Hederagenin 3-O-a-L-rhamnopyranosyl-(1->2)-O-a-L-arabinopyranoside 28-O-a-L-rhamnopyranosyl-(1->4)-O-b-D-glucopyranosyl-(1->6)-O-b-D-glucopyranosyl ester	Generator
Hederagenin 3-O-α-L-rhamnopyranosyl-(1->2)-O-α-L-arabinopyranoside 28-O-α-L-rhamnopyranosyl-(1->4)-O-β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl ester	Generator
Kizuta saponin K12	MeSH
Kizuta saponin K(12)	MeSH
Kalopanax saponin b	MeSH

Chemical Formula

C₅₉H₉₆O₂₆

Average Mass

1221.3910 Da

Monoisotopic Mass

1220.61898 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1

InChI Key

RYHDIBJJJRNDSX-MCGLQMIESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Akebia trifoliata	LOTUS Database	35616633
Anemone cernua	LOTUS Database	35616633
Anemone coronaria	LOTUS Database	35616633
Clematis chinensis	LOTUS Database	35616633
Clematis orientalis	LOTUS Database	35616633
Clematis stans	LOTUS Database	35616633
Clematis tibetana	LOTUS Database	35616633
Eleutherococcus sieboldianus	LOTUS Database	35616633
Hedera canariensis	LOTUS Database	35616633
Hedera caucasigena	LOTUS Database	35616633
Hedera colchica	LOTUS Database	35616633
Hedera helix	LOTUS Database	35616633
Hedera nepalensis	LOTUS Database	35616633
Hedera pastuchowii	LOTUS Database	35616633
Kalopanax septemlobus	LOTUS Database	35616633
Pulsatilla dahurica	LOTUS Database	35616633
Stauntonia chinensis	LOTUS Database	35616633

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
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

carboxylic ester (CHEBI:69371 )
triterpenoid saponin (CHEBI:69371 )
pentacyclic triterpenoid (CHEBI:69371 )

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	0.63	ALOGPS
logS	-3	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00031849

Chemspider ID

9666711

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11491905

PDB ID

Not Available

ChEBI ID

69371

Good Scents ID

rw1700331

References

General References

Jeong JJ, Jang SE, Joh EH, Han MJ, Kim DH: Kalopanaxsaponin B Ameliorates TNBS-Induced Colitis in Mice. Biomol Ther (Seoul). 2012 Sep;20(5):457-62. doi: 10.4062/biomolther.2012.20.5.457. [PubMed:24009834 ]
Joh EH, Jeong JJ, Kim DH: Kalopanaxsaponin B inhibits LPS-induced inflammation by inhibiting IRAK1 Kinase. Cell Immunol. 2012 Sep;279(1):103-8. doi: 10.1016/j.cellimm.2012.10.001. Epub 2012 Oct 12. [PubMed:23117333 ]
LOTUS database [Link]

Showing NP-Card for kalopanaxsaponin b (NP0173695)

MOL for NP0173695 (kalopanaxsaponin b)

3D MOL for NP0173695 (kalopanaxsaponin b)

3D SDF for NP0173695 (kalopanaxsaponin b)

3D-SDF for NP0173695 (kalopanaxsaponin b)

PDB for NP0173695 (kalopanaxsaponin b)

3D PDB for NP0173695 (kalopanaxsaponin b)

SMILES for NP0173695 (kalopanaxsaponin b)

INCHI for NP0173695 (kalopanaxsaponin b)

Structure for NP0173695 (kalopanaxsaponin b)

3D Structure for NP0173695 (kalopanaxsaponin b)