NP-MRD: Showing NP-Card for (2s,4as,4br,6ar,8s,10ar,10br,12r)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3r)-3-methyl-4-oxopentyl]-8-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-chrysene-2-carboxylic acid (NP0247341)

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Record Information

Version

2.0

Created at

2022-09-07 09:09:59 UTC

Updated at

2022-09-07 09:09:59 UTC

NP-MRD ID

NP0247341

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4as,4br,6ar,8s,10ar,10br,12r)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3r)-3-methyl-4-oxopentyl]-8-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-chrysene-2-carboxylic acid

Description

(2S,4aS,4bR,6aR,8S,10aR,10bR,12R)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3R)-3-methyl-4-oxopentyl]-8-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysene-2-carboxylic acid belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. (2s,4as,4br,6ar,8s,10ar,10br,12r)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3r)-3-methyl-4-oxopentyl]-8-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-chrysene-2-carboxylic acid is found in Ilex crenata. Based on a literature review very few articles have been published on (2S,4aS,4bR,6aR,8S,10aR,10bR,12R)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3R)-3-methyl-4-oxopentyl]-8-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysene-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211102D          

 44 48  0  0  1  0            999 V2000
   -0.3539    0.3180    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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  8 44  1  0  0  0  0
M  END

     RDKit          3D

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  8  9  1  1
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  9 10  2  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 12  8  1  0
 39 17  1  0
 39 41  1  0
 36 18  1  0
 31 24  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  4 48  1  6
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
 44 99  1  0
 44100  1  0
 43 97  1  0
 43 98  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
 12 57  1  0
 14 58  1  1
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  6
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  6
 24 71  1  6
 26 72  1  0
 26 73  1  0
 27 74  1  1
 28 75  1  0
 29 76  1  6
 30 77  1  0
 31 78  1  6
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  6
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 11 56  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END


  Mrv1652309072211102D          

 44 48  0  0  1  0            999 V2000
   -0.3539    0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -1.0930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9423   -1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -2.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -3.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1020   -3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -3.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -4.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -2.0527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2391   -1.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.9882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3994   -3.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1294   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8298   -3.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -2.9882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0999   -2.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   -1.7409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9902   -1.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -2.5204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5303   -2.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -3.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4501   -3.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -4.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1294   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.6118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5091   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.4559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9993   -4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  1  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
  8 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@]1(CC[C@]2(C)C(=C1)[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C)C(O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O9/c1-19(20(2)36)8-13-35(30(41)42)15-14-33(6)21(17-35)22(37)16-25-32(5)11-10-26(31(3,4)24(32)9-12-34(25,33)7)44-29-28(40)27(39)23(38)18-43-29/h17,19,22-29,37-40H,8-16,18H2,1-7H3,(H,41,42)/t19-,22-,23+,24+,25-,26+,27+,28-,29+,32+,33-,34-,35+/m1/s1

> <INCHI_KEY>
JPRBXTMHCKWKPH-XIVAWAFCSA-N

> <FORMULA>
C35H56O9

> <MOLECULAR_WEIGHT>
620.824

> <EXACT_MASS>
620.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.48324458290884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,4bR,6aR,8S,10aR,10bR,12R)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3R)-3-methyl-4-oxopentyl]-8-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysene-2-carboxylic acid

> <JCHEM_LOGP>
3.810100953666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.246264955537088

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.513886523509661

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9155057975020432

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
164.21270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aS,4bR,6aR,8S,10aR,10bR,12R)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3R)-3-methyl-4-oxopentyl]-8-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.661   0.594   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.311  -0.601   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.831  -0.358   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.238  -2.040   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.759  -2.284   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.733  -3.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.184  -4.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.155  -5.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.190  -6.618   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.512  -5.827   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.214  -8.158   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.163  -4.705   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.676  -4.996   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.684  -3.832   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.180  -2.377   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.196  -4.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.700  -5.578   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.212  -5.869   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.708  -4.414   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.220  -4.705   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.733  -4.996   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.237  -6.451   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.749  -6.742   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.757  -5.578   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.253  -4.123   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.261  -2.959   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.774  -3.250   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.782  -2.086   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.278  -4.705   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.790  -4.996   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.269  -5.869   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.774  -7.324   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.229  -7.615   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.550  -8.406   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.679  -9.054   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.716  -7.324   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.708  -8.488   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.196  -8.197   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.692  -6.742   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.684  -7.906   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.180  -6.451   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.732  -7.925   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.171  -7.615   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.659  -7.324   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12   44                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   41                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   39                                                  
CONECT   18   17   19   20   36                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31                                                            
CONECT   33   22   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   18   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   17   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   13   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43    8                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
(2S,4AS,4BR,6ar,8S,10ar,10BR,12R)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3R)-3-methyl-4-oxopentyl]-8-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysene-2-carboxylate	Generator

Chemical Formula

C₃₅H₅₆O₉

Average Mass

620.8240 Da

Monoisotopic Mass

620.39243 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@]1(CC[C@]2(C)C(=C1)[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C)C(O)=O)C(C)=O

InChI Identifier

InChI=1S/C35H56O9/c1-19(20(2)36)8-13-35(30(41)42)15-14-33(6)21(17-35)22(37)16-25-32(5)11-10-26(31(3,4)24(32)9-12-34(25,33)7)44-29-28(40)27(39)23(38)18-43-29/h17,19,22-29,37-40H,8-16,18H2,1-7H3,(H,41,42)/t19-,22-,23+,24+,25-,26+,27+,28-,29+,32+,33-,34-,35+/m1/s1

InChI Key

JPRBXTMHCKWKPH-XIVAWAFCSA-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

Species Name	Source	Reference
Ilex crenata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

18-oxosteroid
Oxosteroid
Glycosyl compound
O-glycosyl compound
Medium-chain fatty acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
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	3.81	ChemAxon
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	-0.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	164.21 m³·mol⁻¹	ChemAxon
Polarizability	69.48 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	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

162858877

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4as,4br,6ar,8s,10ar,10br,12r)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3r)-3-methyl-4-oxopentyl]-8-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-chrysene-2-carboxylic acid (NP0247341)

MOL for NP0247341 ((2s,4as,4br,6ar,8s,10ar,10br,12r)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3r)-3-methyl-4-oxopentyl]-8-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-chrysene-2-carboxylic acid)

3D MOL for NP0247341 ((2s,4as,4br,6ar,8s,10ar,10br,12r)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3r)-3-methyl-4-oxopentyl]-8-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-chrysene-2-carboxylic acid)

3D SDF for NP0247341 ((2s,4as,4br,6ar,8s,10ar,10br,12r)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3r)-3-methyl-4-oxopentyl]-8-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-chrysene-2-carboxylic acid)

3D-SDF for NP0247341 ((2s,4as,4br,6ar,8s,10ar,10br,12r)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3r)-3-methyl-4-oxopentyl]-8-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-chrysene-2-carboxylic acid)

PDB for NP0247341 ((2s,4as,4br,6ar,8s,10ar,10br,12r)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3r)-3-methyl-4-oxopentyl]-8-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-chrysene-2-carboxylic acid)

3D PDB for NP0247341 ((2s,4as,4br,6ar,8s,10ar,10br,12r)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3r)-3-methyl-4-oxopentyl]-8-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-chrysene-2-carboxylic acid)

SMILES for NP0247341 ((2s,4as,4br,6ar,8s,10ar,10br,12r)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3r)-3-methyl-4-oxopentyl]-8-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-chrysene-2-carboxylic acid)

INCHI for NP0247341 ((2s,4as,4br,6ar,8s,10ar,10br,12r)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3r)-3-methyl-4-oxopentyl]-8-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-chrysene-2-carboxylic acid)

Structure for NP0247341 ((2s,4as,4br,6ar,8s,10ar,10br,12r)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3r)-3-methyl-4-oxopentyl]-8-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-chrysene-2-carboxylic acid)

3D Structure for NP0247341 ((2s,4as,4br,6ar,8s,10ar,10br,12r)-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3r)-3-methyl-4-oxopentyl]-8-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-chrysene-2-carboxylic acid)