NP-MRD: Showing NP-Card for Theasaponin B1 (NP0335349)

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Record Information

Version

2.0

Created at

2024-09-11 01:11:39 UTC

Updated at

2024-09-11 01:11:39 UTC

NP-MRD ID

NP0335349

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Theasaponin B1

Description

Theasaponin B1 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. Based on a literature review very few articles have been published on Theasaponin B1.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262303432D          

 92101  0  0  0  0            999 V2000
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M  END


  Mrv2104 05262303432D          

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   -1.4294   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -4.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8590   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 92  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 83  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 79  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 76  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 76  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 44  1  0  0  0  0
 37 62  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  2  0  0  0  0
 40 50  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 71  1  0  0  0  0
 47 48  1  0  0  0  0
 47 59  1  0  0  0  0
 48 49  1  0  0  0  0
 48 73  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 57  1  0  0  0  0
 53 54  1  0  0  0  0
 53 81  1  0  0  0  0
 54 55  1  0  0  0  0
 55 58  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 69  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 68  1  0  0  0  0
 65 66  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 82 83  2  0  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 91  2  0  0  0  0
 87 88  2  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 90 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC23C)C2CC(C)(C)C(OC(=O)\C=C\C3=CC=CC=C3)C(OC(C)=O)C12CO

> <INCHI_IDENTIFIER>
InChI=1/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+

> <INCHI_KEY>
DTIRRQKBWVMPSW-OBGWFSINNA-N

> <FORMULA>
C65H94O27

> <MOLECULAR_WEIGHT>
1307.44

> <EXACT_MASS>
1306.598247767

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
137.29769567456563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-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-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
1.1554947746666682

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911942612677102

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302064331221935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879792787916

> <JCHEM_POLAR_SURFACE_AREA>
412.57000000000005

> <JCHEM_REFRACTIVITY>
313.3868000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       8.002   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.670   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.003   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.003   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.670  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.670   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.337   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.337   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.072   0.539   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.418  -1.432   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.671  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.671  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003   4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.671   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.671   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.003   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.337  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.003  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.668   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.327   5.801   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.337   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.346   5.801   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.333   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.000  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.000  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.668  -0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.000   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.668   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.667   0.000   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.335  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.335  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.667  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -8.002  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.337  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.669  -2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -12.003  -3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335   2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -12.003  -9.240   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -12.003  -7.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.335  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.335  -5.390   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.003  -4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -9.337  -7.700   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.669  -6.930   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.669  -5.390   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -9.337  -4.620   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -4.000  -7.700   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.668  -6.930   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.668  -5.390   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.334  -4.620   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       0.001  -5.390   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.333  -4.620   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.668  -5.390   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       1.333  -7.700   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       0.001  -6.930   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.334  -7.700   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -1.334  -9.240   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -8.002  -0.770   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -9.337   0.000   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -10.669  -0.770   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -12.003   0.000   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       0.345  -4.261   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       1.333  -3.080   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       2.324  -4.261   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      13.338   3.850   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      13.338   2.310   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      14.670   1.540   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0     -14.670  -7.700   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      13.338   6.930   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      12.003   6.160   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      10.671   6.930   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       9.337   6.160   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       8.002   6.930   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       6.670   6.160   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       5.335   6.930   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       5.335   8.470   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       6.670   9.240   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       8.002   8.470   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       6.105  -2.105   0.000  0.00  0.00           C+0
CONECT    1    2   29                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    9   23   92                                             
CONECT    8    9                                                            
CONECT    9    3    7    8   10                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12    2   11   13   20                                             
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16                                                            
CONECT   18   19   83                                                       
CONECT   19   18   20   29                                                  
CONECT   20   12   19   21                                                  
CONECT   21   20   79                                                       
CONECT   22   16                                                            
CONECT   23    7   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   76                                                  
CONECT   26    6   25   27   31                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    1   19   28   30                                             
CONECT   30   29                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   76                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36   62                                                       
CONECT   38   35   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   50                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   39   42   44                                                  
CONECT   44   36   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   71                                                  
CONECT   47   46   48   59                                                  
CONECT   48   47   49   73                                                  
CONECT   49   48                                                            
CONECT   50   40                                                            
CONECT   51   52                                                            
CONECT   52   51   53   57                                                  
CONECT   53   52   54   81                                                  
CONECT   54   53   55                                                       
CONECT   55   54   58                                                       
CONECT   56   57                                                            
CONECT   57   52   56   58                                                  
CONECT   58   55   57   59                                                  
CONECT   59   47   58                                                       
CONECT   60   61                                                            
CONECT   61   60   62   69                                                  
CONECT   62   37   61   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   68                                                  
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   68                                                            
CONECT   68   64   67   69                                                  
CONECT   69   61   68   70                                                  
CONECT   70   69                                                            
CONECT   71   46   72                                                       
CONECT   72   71   73                                                       
CONECT   73   48   72   74                                                  
CONECT   74   73                                                            
CONECT   75   76                                                            
CONECT   76   25   33   75   77                                             
CONECT   77   76                                                            
CONECT   78   79                                                            
CONECT   79   21   78   80                                                  
CONECT   80   79                                                            
CONECT   81   53                                                            
CONECT   82   83                                                            
CONECT   83   18   82   84                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87   91                                                  
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   86   90                                                       
CONECT   92    7                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  202    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₅H₉₄O₂₇

Average Mass

1307.4400 Da

Monoisotopic Mass

1306.59825 Da

IUPAC Name

6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-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-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC23C)C2CC(C)(C)C(OC(=O)\C=C\C3=CC=CC=C3)C(OC(C)=O)C12CO

InChI Identifier

InChI=1/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+

InChI Key

DTIRRQKBWVMPSW-OBGWFSINNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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
16-oxosteroid
Oxosteroid
Steroid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Styrene
Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Monocyclic benzene moiety
Pyran
Benzenoid
Oxane
Hydroxy acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.16	ChemAxon
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	412.57 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	313.39 m³·mol⁻¹	ChemAxon
Polarizability	137.3 Å³	ChemAxon
Number of Rings	10	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Theasaponin B1 (NP0335349)

MOL for NP0335349 (Theasaponin B1)

3D MOL for NP0335349 (Theasaponin B1)

3D SDF for NP0335349 (Theasaponin B1)

3D-SDF for NP0335349 (Theasaponin B1)

PDB for NP0335349 (Theasaponin B1)

3D PDB for NP0335349 (Theasaponin B1)

SMILES for NP0335349 (Theasaponin B1)

INCHI for NP0335349 (Theasaponin B1)

Structure for NP0335349 (Theasaponin B1)

3D Structure for NP0335349 (Theasaponin B1)