NP-MRD: Showing NP-Card for Onjisaponin B (NP0138082)

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Record Information

Version

2.0

Created at

2022-05-31 16:45:59 UTC

Updated at

2022-05-31 16:45:59 UTC

NP-MRD ID

NP0138082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Onjisaponin B

Description

Senegin III 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. Onjisaponin B was first documented in 1999 (PMID: 10598039). Based on a literature review a small amount of articles have been published on senegin III (PMID: 21042868) (PMID: 26930975).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305312218462D          

146157  0  0  1  0            999 V2000
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   -1.3480  -12.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605  -13.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9980  -13.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305312218462D          

146157  0  0  1  0            999 V2000
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 85 84  1  6  0  0  0
 85 86  1  1  0  0  0
 85 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  6  0  0  0
 88 90  1  1  0  0  0
 88 91  1  0  0  0  0
 91 92  1  1  0  0  0
 91 93  1  6  0  0  0
 94 93  1  1  0  0  0
 94 95  1  6  0  0  0
 94 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  1  0  0  0
 98100  1  6  0  0  0
101100  1  6  0  0  0
101102  1  1  0  0  0
101103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  1  0  0  0
104106  1  6  0  0  0
106107  1  0  0  0  0
104108  1  0  0  0  0
108109  1  1  0  0  0
108110  1  6  0  0  0
108111  1  0  0  0  0
111112  1  1  0  0  0
111113  1  6  0  0  0
111114  1  0  0  0  0
101114  1  0  0  0  0
114115  1  6  0  0  0
114116  1  6  0  0  0
 98117  1  0  0  0  0
117118  1  6  0  0  0
117119  1  1  0  0  0
117120  1  0  0  0  0
 94120  1  0  0  0  0
120121  1  1  0  0  0
120122  1  1  0  0  0
 91123  1  0  0  0  0
123124  1  6  0  0  0
123125  1  1  0  0  0
123126  1  0  0  0  0
 85126  1  0  0  0  0
126127  1  6  0  0  0
126128  1  6  0  0  0
 82129  1  0  0  0  0
 16129  1  0  0  0  0
129130  1  1  0  0  0
129131  1  1  0  0  0
132131  1  6  0  0  0
132133  1  1  0  0  0
132134  1  0  0  0  0
134135  1  0  0  0  0
135136  1  6  0  0  0
135137  1  1  0  0  0
135138  1  0  0  0  0
138139  1  1  0  0  0
138140  1  6  0  0  0
138141  1  0  0  0  0
141142  1  6  0  0  0
141143  1  1  0  0  0
141144  1  0  0  0  0
132144  1  0  0  0  0
144145  1  6  0  0  0
144146  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0138082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C([H])C1=CC=C(OC)C=C1)C(=O)O[C@@]1([H])[C@@]([H])(C)O[C@@]([H])(OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@]([H])(O)[C@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O[C@]3([H])OC[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@@]2([H])O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-79,81-93H,16,18-29H2,1-9H3,(H,94,95)/t30-,31-,32+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-,71+,72+,73-,74-,75-/m0/s1

> <INCHI_KEY>
QSTBHNPMHXYCII-MAEWDLDLSA-N

> <FORMULA>
C75H112O35

> <MOLECULAR_WEIGHT>
1573.686

> <EXACT_MASS>
1572.698415306

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
222

> <JCHEM_AVERAGE_POLARIZABILITY>
159.2801076218997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

> <JCHEM_LOGP>
-1.0441107586666643

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.633733762208587

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.166657229858893

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6795483896005408

> <JCHEM_POLAR_SURFACE_AREA>
544.5700000000003

> <JCHEM_REFRACTIVITY>
368.4128999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -4.056 -17.806   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -3.286 -19.139   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.516 -20.473   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      -0.976 -20.473   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      -3.286 -21.807   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.516 -23.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.286 -24.474   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.826 -24.474   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.596 -25.808   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.136 -25.808   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.596 -23.140   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.826 -21.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.516 -17.806   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.976 -17.806   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      -4.056 -15.138   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      -1.746 -16.472   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      -0.206 -16.472   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.206 -13.805   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      -1.746 -11.137   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       3.644  -9.804   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       8.264  -9.804   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0      12.884  -7.136   0.000  0.00  0.00           H+0
HETATM   46  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0      12.884  -9.804   0.000  0.00  0.00           H+0
HETATM   49  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   51  H   UNK     0      15.194  -8.470   0.000  0.00  0.00           H+0
HETATM   52  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0      15.194  -3.135   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      14.424  -1.802   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0      17.504  -4.469   0.000  0.00  0.00           H+0
HETATM   59  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0      17.504  -7.136   0.000  0.00  0.00           H+0
HETATM   62  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0      15.194  -5.803   0.000  0.00  0.00           H+0
HETATM   65  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      13.971  -9.340   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   72  H   UNK     0      10.574 -11.137   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       5.184 -12.471   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -2.516 -12.471   0.000  0.00  0.00           C+0
HETATM   83  H   UNK     0      -4.056 -12.471   0.000  0.00  0.00           H+0
HETATM   84  O   UNK     0      -3.286 -11.137   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -4.826 -11.137   0.000  0.00  0.00           C+0
HETATM   86  H   UNK     0      -4.056  -9.804   0.000  0.00  0.00           H+0
HETATM   87  O   UNK     0      -5.596 -12.471   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -7.136 -12.471   0.000  0.00  0.00           C+0
HETATM   89  H   UNK     0      -8.676 -12.471   0.000  0.00  0.00           H+0
HETATM   90  C   UNK     0      -7.906 -13.805   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -7.906 -11.137   0.000  0.00  0.00           C+0
HETATM   92  H   UNK     0      -8.676  -9.804   0.000  0.00  0.00           H+0
HETATM   93  O   UNK     0      -9.446 -11.137   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0     -10.216  -9.804   0.000  0.00  0.00           C+0
HETATM   95  H   UNK     0     -10.986 -11.137   0.000  0.00  0.00           H+0
HETATM   96  O   UNK     0      -9.446  -8.470   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0     -10.216  -7.136   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -11.756  -7.136   0.000  0.00  0.00           C+0
HETATM   99  H   UNK     0     -13.296  -7.136   0.000  0.00  0.00           H+0
HETATM  100  O   UNK     0     -12.526  -5.803   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0     -14.066  -5.803   0.000  0.00  0.00           C+0
HETATM  102  H   UNK     0     -13.296  -4.469   0.000  0.00  0.00           H+0
HETATM  103  O   UNK     0     -14.836  -7.136   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0     -16.376  -7.136   0.000  0.00  0.00           C+0
HETATM  105  H   UNK     0     -17.916  -7.136   0.000  0.00  0.00           H+0
HETATM  106  C   UNK     0     -17.146  -8.470   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0     -16.376  -9.804   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0     -17.146  -5.803   0.000  0.00  0.00           C+0
HETATM  109  H   UNK     0     -17.916  -4.469   0.000  0.00  0.00           H+0
HETATM  110  O   UNK     0     -18.686  -5.803   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0     -16.376  -4.469   0.000  0.00  0.00           C+0
HETATM  112  H   UNK     0     -15.606  -3.135   0.000  0.00  0.00           H+0
HETATM  113  O   UNK     0     -17.146  -3.135   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0     -14.836  -4.469   0.000  0.00  0.00           C+0
HETATM  115  H   UNK     0     -15.606  -5.803   0.000  0.00  0.00           H+0
HETATM  116  O   UNK     0     -14.066  -3.135   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0     -12.526  -8.470   0.000  0.00  0.00           C+0
HETATM  118  H   UNK     0     -13.296  -9.804   0.000  0.00  0.00           H+0
HETATM  119  O   UNK     0     -14.066  -8.470   0.000  0.00  0.00           O+0
HETATM  120  C   UNK     0     -11.756  -9.804   0.000  0.00  0.00           C+0
HETATM  121  H   UNK     0     -10.986  -8.470   0.000  0.00  0.00           H+0
HETATM  122  O   UNK     0     -12.526 -11.137   0.000  0.00  0.00           O+0
HETATM  123  C   UNK     0      -7.136  -9.804   0.000  0.00  0.00           C+0
HETATM  124  H   UNK     0      -6.366  -8.470   0.000  0.00  0.00           H+0
HETATM  125  O   UNK     0      -7.906  -8.470   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0      -5.596  -9.804   0.000  0.00  0.00           C+0
HETATM  127  H   UNK     0      -6.366 -11.137   0.000  0.00  0.00           H+0
HETATM  128  O   UNK     0      -4.826  -8.470   0.000  0.00  0.00           O+0
HETATM  129  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM  130  H   UNK     0      -1.746 -13.805   0.000  0.00  0.00           H+0
HETATM  131  O   UNK     0      -4.826 -13.805   0.000  0.00  0.00           O+0
HETATM  132  C   UNK     0      -5.596 -15.138   0.000  0.00  0.00           C+0
HETATM  133  H   UNK     0      -6.366 -13.805   0.000  0.00  0.00           H+0
HETATM  134  O   UNK     0      -4.826 -16.472   0.000  0.00  0.00           O+0
HETATM  135  C   UNK     0      -5.596 -17.806   0.000  0.00  0.00           C+0
HETATM  136  H   UNK     0      -6.366 -19.139   0.000  0.00  0.00           H+0
HETATM  137  C   UNK     0      -4.826 -19.139   0.000  0.00  0.00           C+0
HETATM  138  C   UNK     0      -7.136 -17.806   0.000  0.00  0.00           C+0
HETATM  139  H   UNK     0      -8.676 -17.806   0.000  0.00  0.00           H+0
HETATM  140  O   UNK     0      -7.906 -19.139   0.000  0.00  0.00           O+0
HETATM  141  C   UNK     0      -7.906 -16.472   0.000  0.00  0.00           C+0
HETATM  142  H   UNK     0      -8.676 -15.138   0.000  0.00  0.00           H+0
HETATM  143  O   UNK     0      -9.446 -16.472   0.000  0.00  0.00           O+0
HETATM  144  C   UNK     0      -7.136 -15.138   0.000  0.00  0.00           C+0
HETATM  145  H   UNK     0      -6.366 -16.472   0.000  0.00  0.00           H+0
HETATM  146  O   UNK     0      -8.543 -14.512   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11    5                                                       
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18  129                                             
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24   82                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   34   81                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   27   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   77                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   75                                             
CONECT   40   39                                                            
CONECT   41   39   42   43   71                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48   49   66                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52   63                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55   57                                             
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   53   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   61   62   63                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   60   50   64   65                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   47   67   68   71                                             
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   66   41   72   73                                             
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   39   76   77                                             
CONECT   76   75                                                            
CONECT   77   75   36   78   80                                             
CONECT   78   77   79                                                       
CONECT   79   78                                                            
CONECT   80   77   81                                                       
CONECT   81   80   27                                                       
CONECT   82   22   83   84  129                                             
CONECT   83   82                                                            
CONECT   84   82   85                                                       
CONECT   85   84   86   87  126                                             
CONECT   86   85                                                            
CONECT   87   85   88                                                       
CONECT   88   87   89   90   91                                             
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   88   92   93  123                                             
CONECT   92   91                                                            
CONECT   93   91   94                                                       
CONECT   94   93   95   96  120                                             
CONECT   95   94                                                            
CONECT   96   94   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99  100  117                                             
CONECT   99   98                                                            
CONECT  100   98  101                                                       
CONECT  101  100  102  103  114                                             
CONECT  102  101                                                            
CONECT  103  101  104                                                       
CONECT  104  103  105  106  108                                             
CONECT  105  104                                                            
CONECT  106  104  107                                                       
CONECT  107  106                                                            
CONECT  108  104  109  110  111                                             
CONECT  109  108                                                            
CONECT  110  108                                                            
CONECT  111  108  112  113  114                                             
CONECT  112  111                                                            
CONECT  113  111                                                            
CONECT  114  111  101  115  116                                             
CONECT  115  114                                                            
CONECT  116  114                                                            
CONECT  117   98  118  119  120                                             
CONECT  118  117                                                            
CONECT  119  117                                                            
CONECT  120  117   94  121  122                                             
CONECT  121  120                                                            
CONECT  122  120                                                            
CONECT  123   91  124  125  126                                             
CONECT  124  123                                                            
CONECT  125  123                                                            
CONECT  126  123   85  127  128                                             
CONECT  127  126                                                            
CONECT  128  126                                                            
CONECT  129   82   16  130  131                                             
CONECT  130  129                                                            
CONECT  131  129  132                                                       
CONECT  132  131  133  134  144                                             
CONECT  133  132                                                            
CONECT  134  132  135                                                       
CONECT  135  134  136  137  138                                             
CONECT  136  135                                                            
CONECT  137  135                                                            
CONECT  138  135  139  140  141                                             
CONECT  139  138                                                            
CONECT  140  138                                                            
CONECT  141  138  142  143  144                                             
CONECT  142  141                                                            
CONECT  143  141                                                            
CONECT  144  141  132  145  146                                             
CONECT  145  144                                                            
CONECT  146  144                                                            
MASTER        0    0    0    0    0    0    0    0  146    0  314    0
END

View in JSmol

Synonyms

Value	Source
3-O-beta-D-Glucopyranosylpresenegenin-28-O-[2-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl]]-3-(alpha-L-rhamnopyranosyl)-4-[4'-methoxycinnamoyl]-beta-D-fucopyranoside	ChEBI
3-O-b-D-Glucopyranosylpresenegenin-28-O-[2-[b-D-galactopyranosyl(1->4)-b-D-xylopyranosyl(1->4)-a-L-rhamnopyranosyl]]-3-(a-L-rhamnopyranosyl)-4-[4'-methoxycinnamoyl]-b-D-fucopyranoside	Generator
3-O-Β-D-glucopyranosylpresenegenin-28-O-[2-[β-D-galactopyranosyl(1->4)-β-D-xylopyranosyl(1->4)-α-L-rhamnopyranosyl]]-3-(α-L-rhamnopyranosyl)-4-[4'-methoxycinnamoyl]-β-D-fucopyranoside	Generator

Chemical Formula

C₇₅H₁₁₂O₃₅

Average Mass

1573.6860 Da

Monoisotopic Mass

1572.69842 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

35906-36-6

SMILES

[H]C(=C([H])C1=CC=C(OC)C=C1)C(=O)O[C@@]1([H])[C@@]([H])(C)O[C@@]([H])(OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@]([H])(O)[C@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O[C@]3([H])OC[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@@]2([H])O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-79,81-93H,16,18-29H2,1-9H3,(H,94,95)/t30-,31-,32+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-,71+,72+,73-,74-,75-/m0/s1

InChI Key

QSTBHNPMHXYCII-MAEWDLDLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
12-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
12-alpha-hydroxysteroid
Steroid
Fatty acyl glycoside
Cinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Phenol ether
Styrene
Anisole
Phenoxy compound
Methoxybenzene
Fatty acid ester
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cinnamate ester (CHEBI:66469 )
hydroxy monocarboxylic acid (CHEBI:66469 )
triterpenoid saponin (CHEBI:66469 )
pentacyclic triterpenoid (CHEBI:66469 )

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00050303

Chemspider ID

29367982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

153274539

PDB ID

Not Available

ChEBI ID

66469

Good Scents ID

Not Available

References

General References

Arai M, Hayashi A, Sobou M, Ishida S, Kawachi T, Kotoku N, Kobayashi M: Anti-angiogenic effect of triterpenoidal saponins from Polygala senega. J Nat Med. 2011 Jan;65(1):149-56. doi: 10.1007/s11418-010-0477-7. Epub 2010 Nov 2. [PubMed:21042868 ]
Bai L, Xu XS, Zhang FS, Peng B, Zeng ZP, Tian HL, Qin XM: [UPLC/Q-TOF MS-Based Metabolomics Analysis of Chemical uiterences in Different Polygala tenuifolia Varieties]. Zhong Yao Cai. 2015 Sep;38(9):1819-24. [PubMed:26930975 ]
Ishida H, Inaoka Y, Okada M, Fukushima M, Fukazawa H, Tsuji K: Studies of the active substances in herbs used for hair treatment. III. Isolation of hair-regrowth substances from Polygara senega var. latifolia TORR. et GRAY. Biol Pharm Bull. 1999 Nov;22(11):1249-50. doi: 10.1248/bpb.22.1249. [PubMed:10598039 ]

Showing NP-Card for Onjisaponin B (NP0138082)

MOL for NP0138082 (Onjisaponin B)

3D MOL for NP0138082 (Onjisaponin B)

3D SDF for NP0138082 (Onjisaponin B)

3D-SDF for NP0138082 (Onjisaponin B)

PDB for NP0138082 (Onjisaponin B)

3D PDB for NP0138082 (Onjisaponin B)

SMILES for NP0138082 (Onjisaponin B)

INCHI for NP0138082 (Onjisaponin B)

Structure for NP0138082 (Onjisaponin B)

3D Structure for NP0138082 (Onjisaponin B)