NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4r,5r)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0198444)

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Record Information

Version

2.0

Created at

2022-09-04 16:53:54 UTC

Updated at

2022-09-04 16:53:54 UTC

NP-MRD ID

NP0198444

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4r,5r)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Description

[(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2R,4R,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2R,4R,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218532D          

 53 58  0  0  1  0            999 V2000
   -4.3401   -2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -2.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -1.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8211   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3820   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0584   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0923    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7737   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4934   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3979    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7419   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8343    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5510    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    4.3420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2994    4.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873    4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445    5.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    6.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    5.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    4.4872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9237    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    3.8565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9873    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    3.0805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4267    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5222    1.3835    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  6  0  0  0
 13 18  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 38 50  1  0  0  0  0
 50 51  1  1  0  0  0
 36 52  1  0  0  0  0
 21 52  1  0  0  0  0
 16 52  1  0  0  0  0
 52 53  1  1  0  0  0
M  END

     RDKit          3D

121126  0  0  0  0  0  0  0  0999 V2000
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 44110  1  0
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 48115  1  6
 49116  1  0
 50117  1  1
 51118  1  0
 53119  1  0
 53120  1  0
 53121  1  0
M  END


  Mrv1652309042218532D          

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  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
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 36 52  1  0  0  0  0
 21 52  1  0  0  0  0
 16 52  1  0  0  0  0
 52 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0198444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)[C@H](O)[C@H](O)C[C@@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O12/c1-21(17-25(44)34(48)37(6,7)49-10)24-11-16-41-20-40(24,41)15-12-27-38(8)14-13-29(51-23(3)43)36(4,5)28(38)18-30(39(27,41)9)53-35-33(47)32(46)31(45)26(52-35)19-50-22(2)42/h21,24-35,44-48H,11-20H2,1-10H3/t21-,24+,25-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35+,38-,39+,40-,41-/m1/s1

> <INCHI_KEY>
TZKXHZFZNDJTCA-OMLRKAGFSA-N

> <FORMULA>
C41H68O12

> <MOLECULAR_WEIGHT>
752.983

> <EXACT_MASS>
752.47107763

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
82.94795324010569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2R,4R,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_LOGP>
2.856050573333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.880676794471274

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.152868814005421

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1881083881642374

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
192.72530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2R,4R,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.102  -4.496   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.576  -4.706   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.631  -3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.415  -4.436   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.847  -2.545   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.686  -2.275   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.266  -0.848   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.160  -2.485   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.580  -3.912   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.215  -1.269   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.689  -1.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.109  -2.907   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.256  -0.264   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.172   1.215   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.102   2.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.318   1.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.311  -0.043   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.795  -0.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.788  -1.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.304  -1.221   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.827   0.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.343   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.820  -0.949   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.336  -0.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.852  -0.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.375   1.041   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.891   1.312   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.414   2.761   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.421   3.938   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.930   3.032   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.382   2.218   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.714   2.992   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.852   3.664   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.866   1.947   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.873   3.125   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.357   2.854   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.365   4.031   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.888   5.479   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.895   6.657   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.418   8.105   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.426   9.282   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.910   9.011   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.083  10.189   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.440  11.637   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.599   9.918   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.934   8.376   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.458   9.824   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.927   7.199   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.443   7.470   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.404   5.750   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.397   4.573   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.834   1.405   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.841   2.583   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   52                                             
CONECT   17   16   18                                                       
CONECT   18   17   13   16   19                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   52                                                  
CONECT   22   21   23   24   34                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   22   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   52                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   50                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   40   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   38   51                                                  
CONECT   51   50                                                            
CONECT   52   36   21   16   53                                             
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2R,4R,5R)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0,.0,.0,]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₄₁H₆₈O₁₂

Average Mass

752.9830 Da

Monoisotopic Mass

752.47108 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(C)(C)[C@H](O)[C@H](O)C[C@@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C

InChI Identifier

InChI=1S/C41H68O12/c1-21(17-25(44)34(48)37(6,7)49-10)24-11-16-41-20-40(24,41)15-12-27-38(8)14-13-29(51-23(3)43)36(4,5)28(38)18-30(39(27,41)9)53-35-33(47)32(46)31(45)26(52-35)19-50-22(2)42/h21,24-35,44-48H,11-20H2,1-10H3/t21-,24+,25-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35+,38-,39+,40-,41-/m1/s1

InChI Key

TZKXHZFZNDJTCA-OMLRKAGFSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
24-hydroxysteroid
Cholane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.86	ChemAxon
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	192.73 m³·mol⁻¹	ChemAxon
Polarizability	82.95 Å³	ChemAxon
Number of Rings	6	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

163195319

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4r,5r)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0198444)

MOL for NP0198444 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4r,5r)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D MOL for NP0198444 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4r,5r)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D SDF for NP0198444 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4r,5r)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D-SDF for NP0198444 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4r,5r)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

PDB for NP0198444 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4r,5r)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D PDB for NP0198444 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4r,5r)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

SMILES for NP0198444 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4r,5r)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

INCHI for NP0198444 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4r,5r)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

Structure for NP0198444 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4r,5r)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D Structure for NP0198444 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4r,5r)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)