NP-MRD: Showing NP-Card for 3-[(1r,2s,3s,6z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate (NP0261353)

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Record Information

Version

2.0

Created at

2022-09-08 03:46:31 UTC

Updated at

2022-09-08 03:46:31 UTC

NP-MRD ID

NP0261353

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1r,2s,3s,6z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate

Description

3-[(1R,2S,3S,6Z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 3-[(1r,2s,3s,6z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate is found in Iris pseudacorus. Based on a literature review very few articles have been published on 3-[(1R,2S,3S,6Z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205462D          

 44 44  0  0  1  0            999 V2000
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  6
 24 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 27 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  1
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 25 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 33 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 38 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 43107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 44112  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
M  END


  Mrv1652309082205462D          

 44 44  0  0  1  0            999 V2000
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9572   -8.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269   -9.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8176   -9.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429   -9.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801  -10.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418  -10.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545  -11.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5663  -10.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0035  -11.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8280  -11.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2652  -12.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778  -12.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896  -12.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5268  -12.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513  -12.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7885  -13.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6130  -13.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4012  -14.1732    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
  3  4  1  0  0  0  0
  4  5  1  0  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  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  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  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)OCCC[C@@H]1\C(CC[C@](C)(O)[C@@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(\C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O4/c1-9-10-11-12-13-14-15-26-38(42)44-30-19-25-37-36(35(6)31-41)27-29-40(8,43)39(37,7)28-18-24-34(5)23-17-22-33(4)21-16-20-32(2)3/h20,22,24,31,37,43H,9-19,21,23,25-30H2,1-8H3/b33-22+,34-24+,36-35-/t37-,39+,40+/m1/s1

> <INCHI_KEY>
IXRANGUGSVRSRI-MVNXMOOBSA-N

> <FORMULA>
C40H68O4

> <MOLECULAR_WEIGHT>
612.98

> <EXACT_MASS>
612.51176067

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.13487374164386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,2S,3S,6Z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate

> <JCHEM_LOGP>
10.878952252999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2839989422348762

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
190.92930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2S,3S,6Z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate

> <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      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.853 -15.133   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.864 -16.847   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.726 -17.530   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.280 -17.530   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.096 -18.836   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.635 -18.782   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.451 -20.088   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.728 -21.448   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.990 -20.034   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.806 -21.340   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.346 -21.286   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.162 -22.592   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.439 -23.952   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.701 -22.539   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.517 -23.845   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.056 -23.791   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.872 -25.097   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.411 -25.043   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.149 -26.457   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   16   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

View in JSmol

Synonyms

Value	Source
3-[(1R,2S,3S,6Z)-3-Hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoic acid	Generator

Chemical Formula

C₄₀H₆₈O₄

Average Mass

612.9800 Da

Monoisotopic Mass

612.51176 Da

IUPAC Name

3-[(1R,2S,3S,6Z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate

Traditional Name

3-[(1R,2S,3S,6Z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)OCCC[C@@H]1\C(CC[C@](C)(O)[C@@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(\C)C=O

InChI Identifier

InChI=1S/C40H68O4/c1-9-10-11-12-13-14-15-26-38(42)44-30-19-25-37-36(35(6)31-41)27-29-40(8,43)39(37,7)28-18-24-34(5)23-17-22-33(4)21-16-20-32(2)3/h20,22,24,31,37,43H,9-19,21,23,25-30H2,1-8H3/b33-22+,34-24+,36-35-/t37-,39+,40+/m1/s1

InChI Key

IXRANGUGSVRSRI-MVNXMOOBSA-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
Iris pseudacorus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Tertiary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Aldehyde
Carbonyl group
Organooxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	10.88	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	190.93 m³·mol⁻¹	ChemAxon
Polarizability	78.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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

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

162915953

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1r,2s,3s,6z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate (NP0261353)

MOL for NP0261353 (3-[(1r,2s,3s,6z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate)

3D MOL for NP0261353 (3-[(1r,2s,3s,6z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate)

3D SDF for NP0261353 (3-[(1r,2s,3s,6z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate)

3D-SDF for NP0261353 (3-[(1r,2s,3s,6z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate)

PDB for NP0261353 (3-[(1r,2s,3s,6z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate)

3D PDB for NP0261353 (3-[(1r,2s,3s,6z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate)

SMILES for NP0261353 (3-[(1r,2s,3s,6z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate)

INCHI for NP0261353 (3-[(1r,2s,3s,6z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate)

Structure for NP0261353 (3-[(1r,2s,3s,6z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate)

3D Structure for NP0261353 (3-[(1r,2s,3s,6z)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl]propyl decanoate)