NP-MRD: Showing NP-Card for (3r,4r,6r,8r)-3-benzoyl-8-[(2r)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]undecane-2,9,11-trione (NP0168972)

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Record Information

Version

2.0

Created at

2022-09-03 04:50:52 UTC

Updated at

2022-09-03 04:50:52 UTC

NP-MRD ID

NP0168972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4r,6r,8r)-3-benzoyl-8-[(2r)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]undecane-2,9,11-trione

Description

(3R,4R,6R,8R)-3-benzoyl-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]Undecane-2,9,11-trione belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (3r,4r,6r,8r)-3-benzoyl-8-[(2r)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]undecane-2,9,11-trione is found in Garcinia multiflora. Based on a literature review very few articles have been published on (3R,4R,6R,8R)-3-benzoyl-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]Undecane-2,9,11-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032206502D          

 45 48  0  0  1  0            999 V2000
   -2.5137    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1012   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3007   -0.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
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  4 10  1  0  0  0  0
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M  END

     RDKit          3D

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 14 67  1  0
 15 68  1  1
 17 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  0
 24 76  1  0
 25 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  1
 36 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 44 92  1  0
 44 93  1  0
 44 94  1  0
 45 95  1  0
 45 96  1  0
 45 97  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  1 46  1  0
  1 47  1  0
M  END


  Mrv1652309032206502D          

 45 48  0  0  1  0            999 V2000
   -2.5137    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -0.4949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8637   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -2.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -0.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3007    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1829    1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974    1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    2.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    1.4073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8147    2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394    2.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    3.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    1.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -0.9682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8147   -1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -2.0628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5926   -1.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038   -2.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163   -2.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -1.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 20 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  2  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 33 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  2  0  0  0  0
 33 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC[C@@H](CC12C[C@H]3C[C@@H](C(C)(C)O)[C@@](C(=O)C4=CC=CC=C4)(C1=O)C(=O)[C@@](C[C@@H](O)C(C)(C)O)(C2=O)C3(C)C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O7/c1-22(2)16-17-25(23(3)4)19-36-20-26-18-27(34(7,8)44)38(31(36)42,29(40)24-14-12-11-13-15-24)32(43)37(30(36)41,33(26,5)6)21-28(39)35(9,10)45/h11-16,25-28,39,44-45H,3,17-21H2,1-2,4-10H3/t25-,26+,27-,28+,36?,37+,38+/m0/s1

> <INCHI_KEY>
OJQJSWYYBRLADU-QCJGIFCZSA-N

> <FORMULA>
C38H52O7

> <MOLECULAR_WEIGHT>
620.827

> <EXACT_MASS>
620.371304014

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.01783153577998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,6R,8R)-3-benzoyl-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1^{3,8}]undecane-2,9,11-trione

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
6.775094155999998

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.853295631554786

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.785323531941078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.79872705865092

> <JCHEM_POLAR_SURFACE_AREA>
128.97

> <JCHEM_REFRACTIVITY>
175.90110000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,6R,8R)-3-benzoyl-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1^{3,8}]undecane-2,9,11-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.692   0.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.922  -0.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.692  -2.258   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.382  -0.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.612  -2.258   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.382  -3.591   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.922  -3.591   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.692  -4.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.329  -2.965   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.612   0.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.072   0.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.023   0.965   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.295  -0.360   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.295   1.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.305   2.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.075   3.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.741   4.463   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.408   2.923   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.845   5.027   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.788   2.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.521   4.144   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.700   5.133   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.074   4.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.106   3.680   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.553   4.207   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.821   5.724   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.641   6.714   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.194   6.187   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.454   1.857   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.725   2.847   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.342   0.410   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.882   0.410   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.788  -1.807   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.521  -3.324   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.074  -3.851   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.106  -2.861   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.194  -5.367   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.323  -5.635   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.461  -6.884   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.710  -5.100   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.454  -1.037   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.725  -2.027   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.305  -1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.421  -3.076   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.576  -2.408   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   29   41                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   15   21   29   31                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   20   11   30                                                  
CONECT   30   29                                                            
CONECT   31   20   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41   43                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   33   11   42                                                  
CONECT   42   41                                                            
CONECT   43   33   13   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₂O₇

Average Mass

620.8270 Da

Monoisotopic Mass

620.37130 Da

IUPAC Name

(3R,4R,6R,8R)-3-benzoyl-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1^{3,8}]undecane-2,9,11-trione

Traditional Name

(3R,4R,6R,8R)-3-benzoyl-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1^{3,8}]undecane-2,9,11-trione

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@@H](CC12C[C@H]3C[C@@H](C(C)(C)O)[C@@](C(=O)C4=CC=CC=C4)(C1=O)C(=O)[C@@](C[C@@H](O)C(C)(C)O)(C2=O)C3(C)C)C(C)=C

InChI Identifier

InChI=1S/C38H52O7/c1-22(2)16-17-25(23(3)4)19-36-20-26-18-27(34(7,8)44)38(31(36)42,29(40)24-14-12-11-13-15-24)32(43)37(30(36)41,33(26,5)6)21-28(39)35(9,10)45/h11-16,25-28,39,44-45H,3,17-21H2,1-2,4-10H3/t25-,26+,27-,28+,36?,37+,38+/m0/s1

InChI Key

OJQJSWYYBRLADU-QCJGIFCZSA-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
Garcinia multiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Alkyl-phenylketone
Phenylketone
Aryl alkyl ketone
Aryl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.09	ALOGPS
logP	6.78	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	175.9 m³·mol⁻¹	ChemAxon
Polarizability	69.02 Å³	ChemAxon
Number of Rings	4	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

163185437

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4r,6r,8r)-3-benzoyl-8-[(2r)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]undecane-2,9,11-trione (NP0168972)

MOL for NP0168972 ((3r,4r,6r,8r)-3-benzoyl-8-[(2r)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]undecane-2,9,11-trione)

3D MOL for NP0168972 ((3r,4r,6r,8r)-3-benzoyl-8-[(2r)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]undecane-2,9,11-trione)

3D SDF for NP0168972 ((3r,4r,6r,8r)-3-benzoyl-8-[(2r)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]undecane-2,9,11-trione)

3D-SDF for NP0168972 ((3r,4r,6r,8r)-3-benzoyl-8-[(2r)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]undecane-2,9,11-trione)

PDB for NP0168972 ((3r,4r,6r,8r)-3-benzoyl-8-[(2r)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]undecane-2,9,11-trione)

3D PDB for NP0168972 ((3r,4r,6r,8r)-3-benzoyl-8-[(2r)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]undecane-2,9,11-trione)

SMILES for NP0168972 ((3r,4r,6r,8r)-3-benzoyl-8-[(2r)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]undecane-2,9,11-trione)

INCHI for NP0168972 ((3r,4r,6r,8r)-3-benzoyl-8-[(2r)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]undecane-2,9,11-trione)

Structure for NP0168972 ((3r,4r,6r,8r)-3-benzoyl-8-[(2r)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]undecane-2,9,11-trione)

3D Structure for NP0168972 ((3r,4r,6r,8r)-3-benzoyl-8-[(2r)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]tricyclo[4.3.1.1³,⁸]undecane-2,9,11-trione)