NP-MRD: Showing NP-Card for (2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (4s,4ar,5r,6ar,6bs,8as,12as,14ar,14br)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picene-4-carboxylate (NP0259298)

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Record Information

Version

2.0

Created at

2022-09-08 01:07:27 UTC

Updated at

2022-09-08 01:07:27 UTC

NP-MRD ID

NP0259298

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (4s,4ar,5r,6ar,6bs,8as,12as,14ar,14br)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picene-4-carboxylate

Description

Gamboukokoenside B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (4s,4ar,5r,6ar,6bs,8as,12as,14ar,14br)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picene-4-carboxylate was first documented in 2003 (PMID: 14559279). Based on a literature review very few articles have been published on Gamboukokoenside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203072D          

 44 49  0  0  1  0            999 V2000
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 43 13  1  1  0  0  0
  6 43  1  0  0  0  0
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  2 44  1  0  0  0  0
M  END

     RDKit          3D

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 24 76  1  0
 24 77  1  0
 24 78  1  0
 37 88  1  6
 38 89  1  6
 39 90  1  0
 40 91  1  0
 40 92  1  0
 42 93  1  0
 42 94  1  0
 42 95  1  0
 28 79  1  1
 30 80  1  0
 30 81  1  0
 31 82  1  1
 32 83  1  0
 33 84  1  1
 34 85  1  0
 35 86  1  6
 36 87  1  0
 43 96  1  1
 44 97  1  0
 44 98  1  0
M  END


  Mrv1652309082203072D          

 44 49  0  0  1  0            999 V2000
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -5.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707   -6.6288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9140   -7.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   -7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212   -7.1931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0965   -7.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1780   -6.3806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8099   -5.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -6.0985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2595   -5.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  6  0  0  0
 37 23  1  6  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 13  1  1  0  0  0
  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259298

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)([C@@H]5[C@H](O)C[C@@]34C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O9/c1-30(2)11-13-35(18-36)14-12-32(4)19(20(35)15-30)7-8-23-31(3)10-9-24(39)34(6,27(31)21(37)16-33(23,32)5)29(42)44-28-26(41)25(40)22(38)17-43-28/h7,20-23,25-28,36-38,40-41H,8-18H2,1-6H3/t20-,21+,22-,23+,25-,26+,27+,28-,31+,32+,33+,34+,35+/m0/s1

> <INCHI_KEY>
OZJBGTJJVJYLTA-IZHDCNBVSA-N

> <FORMULA>
C35H54O9

> <MOLECULAR_WEIGHT>
618.808

> <EXACT_MASS>
618.376783319

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.95891350739981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl (4S,4aR,5R,6aR,6bS,8aS,12aS,14aR,14bR)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-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>
2.931092033999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.38469746388472

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.22966182700373

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0836206709039993

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
162.6381

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl (4S,4aR,5R,6aR,6bS,8aS,12aS,14aR,14bR)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.971  -9.340   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.505 -12.374   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.773 -13.890   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.220 -14.417   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.400 -13.427   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.847 -13.954   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.132 -11.911   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.312 -10.921   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      15.685 -11.384   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.418  -9.867   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.804 -12.471   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   44                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9   43                                             
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   41                                             
CONECT   12   11                                                            
CONECT   13   11   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18   19   37                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   37                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35                                                            
CONECT   37   23   17   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   16   11   42                                             
CONECT   42   41                                                            
CONECT   43   13    6   44                                                  
CONECT   44   43    2                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₉

Average Mass

618.8080 Da

Monoisotopic Mass

618.37678 Da

IUPAC Name

(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl (4S,4aR,5R,6aR,6bS,8aS,12aS,14aR,14bR)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-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

(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl (4S,4aR,5R,6aR,6bS,8aS,12aS,14aR,14bR)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)([C@@H]5[C@H](O)C[C@@]34C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]2C1

InChI Identifier

InChI=1S/C35H54O9/c1-30(2)11-13-35(18-36)14-12-32(4)19(20(35)15-30)7-8-23-31(3)10-9-24(39)34(6,27(31)21(37)16-33(23,32)5)29(42)44-28-26(41)25(40)22(38)17-43-28/h7,20-23,25-28,36-38,40-41H,8-18H2,1-6H3/t20-,21+,22-,23+,25-,26+,27+,28-,31+,32+,33+,34+,35+/m0/s1

InChI Key

OZJBGTJJVJYLTA-IZHDCNBVSA-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
Hydroxysteroid
7-alpha-hydroxysteroid
7-hydroxysteroid
Steroid
Monosaccharide
Oxane
Cyclic alcohol
Cyclic ketone
Carboxylic acid ester
Secondary alcohol
Ketone
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Carbonyl group
Primary alcohol
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	2.93	ChemAxon
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	162.64 m³·mol⁻¹	ChemAxon
Polarizability	68.96 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036117

Chemspider ID

10186465

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12085799

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wandji J, Tillequin F, Mulholland DA, Shirri JC, Tsabang N, Seguin E, Verite P, Libot F, Fomum ZT: Pentacyclic triterpenoid and saponins from Gambeya boukokoensis. Phytochemistry. 2003 Oct;64(4):845-9. doi: 10.1016/s0031-9422(03)00495-3. [PubMed:14559279 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (4s,4ar,5r,6ar,6bs,8as,12as,14ar,14br)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picene-4-carboxylate (NP0259298)

MOL for NP0259298 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (4s,4ar,5r,6ar,6bs,8as,12as,14ar,14br)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picene-4-carboxylate)

3D MOL for NP0259298 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (4s,4ar,5r,6ar,6bs,8as,12as,14ar,14br)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picene-4-carboxylate)

3D SDF for NP0259298 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (4s,4ar,5r,6ar,6bs,8as,12as,14ar,14br)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picene-4-carboxylate)

3D-SDF for NP0259298 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (4s,4ar,5r,6ar,6bs,8as,12as,14ar,14br)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picene-4-carboxylate)

PDB for NP0259298 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (4s,4ar,5r,6ar,6bs,8as,12as,14ar,14br)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picene-4-carboxylate)

3D PDB for NP0259298 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (4s,4ar,5r,6ar,6bs,8as,12as,14ar,14br)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picene-4-carboxylate)

SMILES for NP0259298 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (4s,4ar,5r,6ar,6bs,8as,12as,14ar,14br)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picene-4-carboxylate)

INCHI for NP0259298 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (4s,4ar,5r,6ar,6bs,8as,12as,14ar,14br)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picene-4-carboxylate)

Structure for NP0259298 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (4s,4ar,5r,6ar,6bs,8as,12as,14ar,14br)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picene-4-carboxylate)

3D Structure for NP0259298 ((2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl (4s,4ar,5r,6ar,6bs,8as,12as,14ar,14br)-5-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picene-4-carboxylate)