NP-MRD: Showing NP-Card for (1r,4s)-4-[(4as,6s,8ar)-6-[(2r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate (NP0250138)

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Record Information

Version

2.0

Created at

2022-09-07 12:53:42 UTC

Updated at

2022-09-07 12:53:42 UTC

NP-MRD ID

NP0250138

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4s)-4-[(4as,6s,8ar)-6-[(2r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate

Description

(1R,4S)-4-[(4aS,6S,8aR)-6-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2R,5R)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,4s)-4-[(4as,6s,8ar)-6-[(2r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate is found in Laurencia obtusa. Based on a literature review very few articles have been published on (1R,4S)-4-[(4aS,6S,8aR)-6-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2R,5R)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214532D          

 44 47  0  0  1  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 32 44  1  0  0  0  0
M  END

     RDKit          3D

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  5 48  1  6
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  6
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  6
 16 63  1  6
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  1
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  6
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
M  END


  Mrv1652309072214532D          

 44 47  0  0  1  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333    2.3257    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3815    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3730   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -1.5105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9391   -1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928   -0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790   -0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5327    0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116    0.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -1.0980    0.0000 O   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  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  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 17 26  1  1  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 11 31  1  0  0  0  0
 32  5  1  1  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 36 44  1  0  0  0  0
 32 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H](CC[C@](C)(O)C1CC[C@@H]2O[C@@H](CC[C@@]2(C)O1)[C@@]1(C)CCC(Br)C(C)(C)O1)[C@@]1(C)CC[C@@H](O1)C(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H57BrO9/c1-21(36)39-27(33(9)19-15-24(42-33)30(5,6)41-22(2)37)14-17-31(7,38)25-11-12-26-32(8,43-25)20-16-28(40-26)34(10)18-13-23(35)29(3,4)44-34/h23-28,38H,11-20H2,1-10H3/t23?,24-,25?,26+,27-,28+,31+,32-,33-,34-/m1/s1

> <INCHI_KEY>
XJNZVDMVCHYTDM-WPPILOIKSA-N

> <FORMULA>
C34H57BrO9

> <MOLECULAR_WEIGHT>
689.725

> <EXACT_MASS>
688.318596

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.83848827745771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S)-4-[(4aS,6S,8aR)-6-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2R,5R)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate

> <JCHEM_LOGP>
4.96034583733333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.051135036043473

> <JCHEM_PKA_STRONGEST_BASIC>
-3.213833535234584

> <JCHEM_POLAR_SURFACE_AREA>
109.75000000000001

> <JCHEM_REFRACTIVITY>
168.69250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S)-4-[(4aS,6S,8aR)-6-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[(2R,5R)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate

> <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      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.746   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.012   1.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.539   2.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.055   2.894   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0       9.582   4.341   0.000  0.00  0.00          Br+0
HETATM   23  C   UNK     0      10.045   1.715   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.035   2.894   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.379   0.945   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.519   0.267   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.430  -1.834   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.961  -4.487   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.493  -4.326   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.813  -2.820   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.220  -2.193   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.593  -0.786   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.846  -3.600   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.627  -1.567   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.788  -0.035   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.194   0.591   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.542   0.870   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.479  -2.050   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   31                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18   19   26                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   17                                                       
CONECT   27   16   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   14   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   11                                                       
CONECT   32    5   33   34   44                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   36   32                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
(1R,4S)-4-[(4AS,6S,8ar)-6-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2R,5R)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetic acid	Generator

Chemical Formula

C₃₄H₅₇BrO₉

Average Mass

689.7250 Da

Monoisotopic Mass

688.31860 Da

IUPAC Name

(1R,4S)-4-[(4aS,6S,8aR)-6-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2R,5R)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate

Traditional Name

(1R,4S)-4-[(4aS,6S,8aR)-6-[(2R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[(2R,5R)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H](CC[C@](C)(O)C1CC[C@@H]2O[C@@H](CC[C@@]2(C)O1)[C@@]1(C)CCC(Br)C(C)(C)O1)[C@@]1(C)CC[C@@H](O1)C(C)(C)OC(C)=O

InChI Identifier

InChI=1S/C34H57BrO9/c1-21(36)39-27(33(9)19-15-24(42-33)30(5,6)41-22(2)37)14-17-31(7,38)25-11-12-26-32(8,43-25)20-16-28(40-26)34(10)18-13-23(35)29(3,4)44-34/h23-28,38H,11-20H2,1-10H3/t23?,24-,25?,26+,27-,28+,31+,32-,33-,34-/m1/s1

InChI Key

XJNZVDMVCHYTDM-WPPILOIKSA-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
Laurencia obtusa	LOTUS Database	35616633

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
Oxane
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organobromide
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl bromide
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.96	ChemAxon
pKa (Strongest Acidic)	14.05	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.75 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	168.69 m³·mol⁻¹	ChemAxon
Polarizability	72.84 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

162801112

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4s)-4-[(4as,6s,8ar)-6-[(2r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate (NP0250138)

MOL for NP0250138 ((1r,4s)-4-[(4as,6s,8ar)-6-[(2r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate)

3D MOL for NP0250138 ((1r,4s)-4-[(4as,6s,8ar)-6-[(2r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate)

3D SDF for NP0250138 ((1r,4s)-4-[(4as,6s,8ar)-6-[(2r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate)

3D-SDF for NP0250138 ((1r,4s)-4-[(4as,6s,8ar)-6-[(2r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate)

PDB for NP0250138 ((1r,4s)-4-[(4as,6s,8ar)-6-[(2r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate)

3D PDB for NP0250138 ((1r,4s)-4-[(4as,6s,8ar)-6-[(2r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate)

SMILES for NP0250138 ((1r,4s)-4-[(4as,6s,8ar)-6-[(2r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate)

INCHI for NP0250138 ((1r,4s)-4-[(4as,6s,8ar)-6-[(2r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate)

Structure for NP0250138 ((1r,4s)-4-[(4as,6s,8ar)-6-[(2r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate)

3D Structure for NP0250138 ((1r,4s)-4-[(4as,6s,8ar)-6-[(2r)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]-4-hydroxypentyl acetate)