NP-MRD: Showing NP-Card for 11α-methoxy-3β,12,21β,22β-tetrahydroxyurs-12-en-24-oic acid methyl ester (NP0332133)

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Record Information

Version

1.0

Created at

2023-11-23 12:06:53 UTC

Updated at

2024-05-11 00:25:52 UTC

NP-MRD ID

NP0332133

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11α-methoxy-3β,12,21β,22β-tetrahydroxyurs-12-en-24-oic acid methyl ester

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11232312062D          

 42 46  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635    2.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 15  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 26  1  0  0  0  0
 28 29  1  1  0  0  0
 30 28  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  1  0  0  0
  3 32  1  6  0  0  0
  3 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END


  Mrv2104 11232312062D          

 42 46  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635    2.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 15  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 26  1  0  0  0  0
 28 29  1  1  0  0  0
 30 28  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  1  0  0  0
  3 32  1  6  0  0  0
  3 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@@H](C)[C@H](C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=C(O)[C@@H](OC)[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(C(=O)OC)[C@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O7/c1-16-17(2)22(34)26(36)29(4)14-15-30(5)21(20(16)29)23(35)24(38-8)25-28(3)12-11-19(33)32(7,27(37)39-9)18(28)10-13-31(25,30)6/h16-20,22,24-26,33-36H,10-15H2,1-9H3/t16-,17-,18+,19-,20-,22+,24+,25+,26+,28-,29+,30+,31+,32+/m0/s1

> <INCHI_KEY>
JBROUKOMHGYDQW-SMNKBKKMSA-N

> <FORMULA>
C32H52O7

> <MOLECULAR_WEIGHT>
548.761

> <EXACT_MASS>
548.371304014

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
62.16210994725899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S,4R,4aR,6aR,6bS,8aR,9S,10R,11S,12R,12aR,14S,14aR,14bS)-3,9,10,13-tetrahydroxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate

> <JCHEM_LOGP>
3.3193607893333343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.497380628930587

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.681011730444047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0376983449779917

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
149.3491

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S,4R,4aR,6aR,6bS,8aR,9S,10R,11S,12R,12aR,14S,14aR,14bS)-3,9,10,13-tetrahydroxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-23         0                                  
HETATM    1  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.724  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      10.574   0.770   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.058   4.147   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.879   5.137   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.971   1.640   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   42                                             
CONECT    3    2    4   32   33                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   16                                             
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15    6   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   30                                             
CONECT   21   20                                                            
CONECT   22   20   15   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   20   31                                                  
CONECT   31   30                                                            
CONECT   32    3                                                            
CONECT   33    3   34   35   39                                             
CONECT   34   33                                                            
CONECT   35   33   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35                                                            
CONECT   39   33   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₇

Average Mass

548.7610 Da

Monoisotopic Mass

548.37130 Da

IUPAC Name

methyl (3S,4R,4aR,6aR,6bS,8aR,9S,10R,11S,12R,12aR,14S,14aR,14bS)-3,9,10,13-tetrahydroxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate

Traditional Name

methyl (3S,4R,4aR,6aR,6bS,8aR,9S,10R,11S,12R,12aR,14S,14aR,14bS)-3,9,10,13-tetrahydroxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@@H](C)[C@H](C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=C(O)[C@@H](OC)[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(C(=O)OC)[C@]3([H])CC[C@@]12C

InChI Identifier

InChI=1S/C32H52O7/c1-16-17(2)22(34)26(36)29(4)14-15-30(5)21(20(16)29)23(35)24(38-8)25-28(3)12-11-19(33)32(7,27(37)39-9)18(28)10-13-31(25,30)6/h16-20,22,24-26,33-36H,10-15H2,1-9H3/t16-,17-,18+,19-,20-,22+,24+,25+,26+,28-,29+,30+,31+,32+/m0/s1

InChI Key

JBROUKOMHGYDQW-SMNKBKKMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
ptilosperma		Not Available

Chemical Taxonomy

Classification

Not classified

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	3.32	ChemAxon
pKa (Strongest Acidic)	7.68	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	149.35 m³·mol⁻¹	ChemAxon
Polarizability	62.16 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Ma S, Weng M, Yang T, Ge L, Yang K: Triterpenes and Pheophorbides from Camellia ptilosperma and Their Cytotoxicity, Photocytotoxicity, and Photodynamic Antibacterial Activity. Molecules. 2023 Oct 12;28(20):7058. doi: 10.3390/molecules28207058. [PubMed:37894536 ]

Showing NP-Card for 11α-methoxy-3β,12,21β,22β-tetrahydroxyurs-12-en-24-oic acid methyl ester (NP0332133)

MOL for NP0332133 (11α-methoxy-3β,12,21β,22β-tetrahydroxyurs-12-en-24-oic acid methyl ester)

3D MOL for NP0332133 (11α-methoxy-3β,12,21β,22β-tetrahydroxyurs-12-en-24-oic acid methyl ester)

3D SDF for NP0332133 (11α-methoxy-3β,12,21β,22β-tetrahydroxyurs-12-en-24-oic acid methyl ester)

3D-SDF for NP0332133 (11α-methoxy-3β,12,21β,22β-tetrahydroxyurs-12-en-24-oic acid methyl ester)

PDB for NP0332133 (11α-methoxy-3β,12,21β,22β-tetrahydroxyurs-12-en-24-oic acid methyl ester)

3D PDB for NP0332133 (11α-methoxy-3β,12,21β,22β-tetrahydroxyurs-12-en-24-oic acid methyl ester)

SMILES for NP0332133 (11α-methoxy-3β,12,21β,22β-tetrahydroxyurs-12-en-24-oic acid methyl ester)

INCHI for NP0332133 (11α-methoxy-3β,12,21β,22β-tetrahydroxyurs-12-en-24-oic acid methyl ester)

Structure for NP0332133 (11α-methoxy-3β,12,21β,22β-tetrahydroxyurs-12-en-24-oic acid methyl ester)

3D Structure for NP0332133 (11α-methoxy-3β,12,21β,22β-tetrahydroxyurs-12-en-24-oic acid methyl ester)