NP-MRD: Showing NP-Card for flexusine A (NP0033952)

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Record Information

Version

2.0

Created at

2021-06-20 17:49:26 UTC

Updated at

2021-06-30 00:04:02 UTC

NP-MRD ID

NP0033952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

flexusine A

Provided By

JEOL Database JEOL Logo

Description

flexusine A is found in Sarcophyton flexuosum. flexusine A was first documented in 2008 (Bensemhoun, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202119493D          

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   -0.5190   -0.3466    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.3417    2.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
 12 14  2  0  0  0  0
  5  6  1  0  0  0  0
 22 20  1  0  0  0  0
 11  9  1  0  0  0  0
 14 15  1  0  0  0  0
  6  7  1  0  0  0  0
 20 19  1  0  0  0  0
  9  5  1  0  0  0  0
 15 16  1  0  0  0  0
  6  8  1  0  0  0  0
 19 17  1  0  0  0  0
 17 16  1  0  0  0  0
  5  4  2  0  0  0  0
 20 21  2  0  0  0  0
  3  2  2  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
  2 22  1  0  0  0  0
 17 18  1  0  0  0  0
  3 26  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
  4 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]/C1=C(C([H])([H])[H])/C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C(=O)/C(=C\1/[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-14(2)19-10-9-17(5)12-18(21)11-15(3)7-6-8-16(4)13-20(19)22/h8-10,14-15H,6-7,11-13H2,1-5H3/b16-8-,17-9-,19-10-/t15-/m0/s1

> <INCHI_KEY>
KXPOJWWZRQCMOF-NJQMAFPSSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.726980056053684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4Z,9S,12Z)-5,9,13-trimethyl-2-(propan-2-yl)cyclotetradeca-2,4,12-triene-1,7-dione

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
5.040385926

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.907474952162893

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.209030373426206

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8876432247140915

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
95.64259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4Z,9S,12Z)-2-isopropyl-5,9,13-trimethylcyclotetradeca-2,4,12-triene-1,7-dione

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
    0.3507    2.5132    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    1.0357    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    0.1990   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -1.2293   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -2.1158   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -3.6055   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -4.2456    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -3.9045   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -1.6501   -2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -1.0410   -3.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -1.9882   -2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.7509   -2.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -0.0047   -3.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -0.3323   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -0.9431    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    0.1333    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -0.3637    2.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -1.6005    3.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -0.6350    3.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    0.6427    3.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.6409    3.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    0.6367    2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.8383    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    3.0902    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    2.7683   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    0.6249   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -1.6074    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -4.0899   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -3.8950    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -4.0228    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -5.3349    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -3.4740   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -4.9854   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -3.4994   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139   -2.6996   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606   -2.5285   -3.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -0.6693   -4.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961    0.8437   -3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    0.3881   -3.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    0.5460   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -1.6222    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -1.5343    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    0.5727    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    0.9552    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    0.4389    3.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -1.8337    4.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -2.4823    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -1.4314    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -1.1397    4.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -1.2994    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -0.3466    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.3417    2.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
 11 12  1  0
  3  4  1  0
 12 14  2  0
  5  6  1  0
 22 20  1  0
 11  9  1  0
 14 15  1  0
  6  7  1  0
 20 19  1  0
  9  5  1  0
 15 16  1  0
  6  8  1  0
 19 17  1  0
 17 16  1  0
  5  4  2  0
 20 21  2  0
  3  2  2  0
  2  1  1  0
 12 13  1  0
  2 22  1  0
 17 18  1  0
  3 26  1  0
 11 35  1  0
 11 36  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 22 51  1  0
 22 52  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 19 49  1  0
 19 50  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.351   2.513   0.763  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.122   1.036   0.982  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.108   0.199  -0.075  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.131  -1.229  -0.042  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.222  -2.116  -0.994  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.045  -3.606  -0.935  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.487  -4.246   0.352  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.536  -3.905  -1.111  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.983  -1.650  -2.195  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.402  -1.041  -3.091  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.468  -1.988  -2.243  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.332  -0.751  -2.155  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.511  -0.005  -3.453  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.958  -0.332  -1.035  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.870  -0.943   0.339  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.916   0.133   1.435  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.608  -0.364   2.866  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.429  -1.601   3.237  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.110  -0.635   3.090  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.283   0.643   3.142  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.677   1.641   3.749  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.060   0.637   2.427  0.00  0.00           C+0
HETATM   23  H   UNK     0       1.274   2.838   1.251  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.484   3.090   1.174  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.433   2.768  -0.299  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.287   0.625  -1.064  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.662  -1.607   0.827  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.480  -4.090  -1.769  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.053  -3.895   1.238  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.550  -4.023   0.492  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.378  -5.335   0.309  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.914  -3.474  -2.045  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.710  -4.985  -1.149  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.131  -3.499  -0.286  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.714  -2.700  -1.447  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.661  -2.529  -3.178  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.922  -0.669  -4.220  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.196   0.844  -3.352  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.553   0.388  -3.808  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.601   0.546  -1.104  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.721  -1.622   0.463  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.957  -1.534   0.442  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.923   0.573   1.439  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.235   0.955   1.183  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.917   0.439   3.550  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.312  -1.834   4.301  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.114  -2.482   2.670  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.495  -1.431   3.051  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.949  -1.140   4.050  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.718  -1.299   2.315  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.519  -0.347   2.559  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.729   1.342   2.934  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3    1   22                                                  
CONECT    3    4    2   26                                                  
CONECT    4    3    5   27                                                  
CONECT    5    6    9    4                                                  
CONECT    6    5    7    8   28                                             
CONECT    7    6   29   30   31                                             
CONECT    8    6   32   33   34                                             
CONECT    9   10   11    5                                                  
CONECT   10    9                                                            
CONECT   11   12    9   35   36                                             
CONECT   12   11   14   13                                                  
CONECT   13   12   37   38   39                                             
CONECT   14   12   15   40                                                  
CONECT   15   14   16   41   42                                             
CONECT   16   15   17   43   44                                             
CONECT   17   19   16   18   45                                             
CONECT   18   17   46   47   48                                             
CONECT   19   20   17   49   50                                             
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   20    2   51   52                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

RDKit          3D

52 52  0  0  0  0  0  0  0  0999 V2000
    0.3507    2.5132    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    1.0357    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    0.1990   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -1.2293   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -2.1158   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -3.6055   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -4.2456    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -3.9045   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -1.6501   -2.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -1.0410   -3.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -1.9882   -2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.7509   -2.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -0.0047   -3.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -0.3323   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6078   -0.3637    2.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -1.6005    3.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -0.6350    3.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    0.6427    3.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.6409    3.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    0.6367    2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.8383    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    3.0902    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    2.7683   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    0.6249   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -1.6074    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -4.0899   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527   -3.8950    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -4.0228    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -5.3349    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -3.4740   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1314   -3.4994   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139   -2.6996   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606   -2.5285   -3.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -0.6693   -4.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5533    0.3881   -3.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    0.5460   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -1.6222    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -1.5343    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    0.5727    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    0.9552    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    0.4389    3.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -1.8337    4.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -2.4823    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -1.4314    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -1.1397    4.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -1.2994    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -0.3466    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.3417    2.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
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  3  4  1  0
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  5  6  1  0
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  6  7  1  0
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  9  5  1  0
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  6  8  1  0
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  3  2  2  0
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  2 22  1  0
 17 18  1  0
  3 26  1  0
 11 35  1  0
 11 36  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 22 51  1  0
 22 52  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 19 49  1  0
 19 50  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₂

Average Mass

302.4580 Da

Monoisotopic Mass

302.22458 Da

IUPAC Name

(2Z,4Z,9S,12Z)-5,9,13-trimethyl-2-(propan-2-yl)cyclotetradeca-2,4,12-triene-1,7-dione

Traditional Name

(2Z,4Z,9S,12Z)-2-isopropyl-5,9,13-trimethylcyclotetradeca-2,4,12-triene-1,7-dione

CAS Registry Number

Not Available

SMILES

[H]/C1=C(C([H])([H])[H])/C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C(=O)/C(=C\1/[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H30O2/c1-14(2)19-10-9-17(5)12-18(21)11-15(3)7-6-8-16(4)13-20(19)22/h8-10,14-15H,6-7,11-13H2,1-5H3/b16-8-,17-9-,19-10-/t15-/m0/s1

InChI Key

KXPOJWWZRQCMOF-NJQMAFPSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sarcophyton flexuosum	JEOL database	Bensemhoun, J., et al, J. Nat. Prod. 71, 1262 (2008)

Chemical Taxonomy

Classification

Not classified

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	5.02	ALOGPS
logP	5.04	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	16.21	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.64 m³·mol⁻¹	ChemAxon
Polarizability	35.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Bensemhoun, J., et al. (2008). Bensemhoun, J., et al, J. Nat. Prod. 71, 1262 (2008). J. Nat. Prod..

Showing NP-Card for flexusine A (NP0033952)

MOL for NP0033952 (flexusine A)

3D MOL for NP0033952 (flexusine A)

3D SDF for NP0033952 (flexusine A)

3D-SDF for NP0033952 (flexusine A)

PDB for NP0033952 (flexusine A)

3D PDB for NP0033952 (flexusine A)

SMILES for NP0033952 (flexusine A)

INCHI for NP0033952 (flexusine A)

Structure for NP0033952 (flexusine A)

3D Structure for NP0033952 (flexusine A)