NP-MRD: Showing NP-Card for rubescin C (NP0042818)

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Record Information

Version

2.0

Created at

2021-06-21 00:23:25 UTC

Updated at

2021-06-30 00:18:08 UTC

NP-MRD ID

NP0042818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rubescin C

Provided By

JEOL Database JEOL Logo

Description

rubescin C is found in Trichilia rubescens (Meliaceae). rubescin C was first documented in 2013 (Tontsa, A. T., et al.). Based on a literature review very few articles have been published on (1R,2R,3S,5S,6R,10R,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-11,18-dioxo-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]Nonadeca-8,16-dien-3-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102233D          

 66 71  0  0  0  0            999 V2000
   -4.1334   -1.0312   -2.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462    0.0683   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1868    0.9478    0.9395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2040    1.4461    2.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 66 71  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102233D          

 66 71  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0042818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@]2(C(=O)[C@]2([H])OC([H])([H])[C@@]3(C([H])=C([H])C(=O)[C@@]1(C([H])([H])[H])[C@@]23[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O6/c1-15(29)34-18-12-26(3)17(16-9-11-32-13-16)6-7-19(26)27(4)22(18)28(5)20(30)8-10-25(2)14-33-21(23(25)28)24(27)31/h7-11,13,17-18,21-23H,6,12,14H2,1-5H3/t17-,18-,21+,22-,23-,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
HKKVKELNWDJPHN-NHLLVSCYSA-N

> <FORMULA>
C28H32O6

> <MOLECULAR_WEIGHT>
464.558

> <EXACT_MASS>
464.21988875

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.898937813605315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S,5S,6R,10R,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-11,18-dioxo-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-8,16-dien-3-yl acetate

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.7473264746666652

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.570212845152522

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7861727704970725

> <JCHEM_POLAR_SURFACE_AREA>
82.81

> <JCHEM_REFRACTIVITY>
125.85549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,5S,6R,10R,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-11,18-dioxo-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-8,16-dien-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 12 47  1  6
  6 39  1  0
  6 40  1  0
 17 50  1  0
 15 49  1  0
 14 48  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.133  -1.031  -2.449  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.446   0.068  -1.699  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.826   1.230  -1.676  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.364  -0.434  -1.038  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.518   0.523  -0.381  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.187   0.948   0.940  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.204   1.446   2.001  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.500   2.753   1.579  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.207   0.334   2.291  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.029   0.256   3.614  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.772   1.244   4.399  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.891   1.585   3.400  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.619   2.869   3.663  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.959   3.173   3.276  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.218   4.450   3.712  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.135   4.959   4.347  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.173   4.003   4.316  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.273  -0.627   1.200  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.427  -1.975   1.464  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.828  -0.859   1.294  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.525  -0.463   2.228  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.446  -1.657   0.133  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.876  -1.717   0.030  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.270  -1.421  -1.339  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.989  -1.520  -2.185  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.804  -2.981  -2.623  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.842  -0.633  -3.393  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.702   0.032  -3.659  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.485  -0.042  -2.777  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.539   0.511  -3.171  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.541  -0.854  -1.454  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.125  -2.215  -1.720  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.038  -0.965  -1.137  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.058  -0.029  -0.231  0.00  0.00           C+0
HETATM   35  H   UNK     0      -4.966  -0.614  -3.021  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.433  -1.497  -3.147  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.525  -1.770  -1.746  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.444   1.417  -1.017  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.934   1.724   0.731  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.770   0.101   1.328  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.161   3.128   2.368  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.232   3.538   1.355  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.117   2.644   0.686  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.689  -0.460   4.088  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.185   0.795   5.307  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.146   2.096   4.680  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.644   0.785   3.498  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.649   2.537   2.738  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.077   5.103   3.653  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.239   4.277   4.788  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.045  -2.785   0.842  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.508  -1.915   1.304  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.268  -2.313   2.496  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.093  -2.689   0.210  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.053  -2.124  -1.640  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.697  -0.411  -1.348  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.745  -3.669  -1.774  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.909  -3.124  -3.237  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.653  -3.305  -3.238  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.677  -0.561  -4.085  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.595   0.650  -4.545  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.432  -3.048  -1.284  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.132  -2.293  -1.311  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.219  -2.421  -2.792  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.367   0.086  -0.995  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.538   0.896  -0.258  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   34    6    4   38                                             
CONECT    6    7    5   39   40                                             
CONECT    7   12    6    8    9                                             
CONECT    8    7   41   42   43                                             
CONECT    9   18   10    7                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10   12   45   46                                             
CONECT   12   11    7   13   47                                             
CONECT   13   12   17   14                                                  
CONECT   14   15   13   48                                                  
CONECT   15   16   14   49                                                  
CONECT   16   17   15                                                       
CONECT   17   13   16   50                                                  
CONECT   18   34    9   20   19                                             
CONECT   19   18   51   52   53                                             
CONECT   20   21   22   18                                                  
CONECT   21   20                                                            
CONECT   22   33   20   23   54                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   55   56                                             
CONECT   25   27   33   24   26                                             
CONECT   26   25   57   58   59                                             
CONECT   27   28   25   60                                                  
CONECT   28   27   29   61                                                  
CONECT   29   30   28   31                                                  
CONECT   30   29                                                            
CONECT   31   33   34   29   32                                             
CONECT   32   31   62   63   64                                             
CONECT   33   31   22   25   65                                             
CONECT   34   18    5   31   66                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

RDKit          3D

66 71  0  0  0  0  0  0  0  0999 V2000
   -4.1334   -1.0312   -2.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462    0.0683   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    1.2299   -1.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -0.4335   -1.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    0.5232   -0.3813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1868    0.9478    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    1.4461    2.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5004    2.7531    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    0.3342    2.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    0.2559    3.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    1.2440    4.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    1.5853    3.4004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6194    2.8695    3.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589    3.1730    3.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181    4.4499    3.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    4.9593    4.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    4.0030    4.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -0.6267    1.1996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4269   -1.9754    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -0.8589    1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -0.4634    2.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -1.6573    0.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8761   -1.7167    0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -1.4209   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -1.5196   -2.1852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8035   -2.9808   -2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -0.6327   -3.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021    0.0318   -3.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -0.0417   -2.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.5110   -3.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -0.8541   -1.4539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1250   -2.2151   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -0.9654   -1.1367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0579   -0.0287   -0.2314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9665   -0.6140   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -1.4970   -3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248   -1.7703   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    1.4165   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    1.7239    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    0.1009    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    3.1284    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    3.5377    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    2.6443    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891   -0.4603    4.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    0.7949    5.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    2.0958    4.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    0.7849    3.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    2.5372    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0771    5.1034    3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    4.2769    4.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -2.7850    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -1.9153    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678   -2.3126    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -2.6889    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535   -2.1238   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -0.4110   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447   -3.6686   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -3.1242   -3.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -3.3051   -3.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -0.5611   -4.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    0.6495   -4.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -3.0477   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -2.2934   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -2.4209   -2.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    0.0863   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    0.8960   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 18  1  0
 34  5  1  0
 18  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  6  7  1  0
  6  5  1  0
 31 33  1  0
 31 34  1  0
 29 30  2  0
 33 22  1  0
 20 21  2  0
 22 20  1  0
 22 23  1  0
 24 23  1  0
 20 18  1  0
 12 13  1  0
 13 17  2  0
 28 27  2  0
 28 29  1  0
 27 25  1  0
 25 33  1  0
 17 16  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 31 29  1  0
  7  8  1  6
 25 24  1  0
 33 65  1  1
 25 26  1  6
 34 66  1  1
 31 32  1  6
  5  4  1  0
 18 19  1  1
  4  2  1  0
  7  9  1  0
  2  1  1  0
  2  3  2  0
  5 38  1  6
 22 54  1  6
 28 61  1  0
 27 60  1  0
 24 55  1  0
 24 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 32 62  1  0
 32 63  1  0
 32 64  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  6
  6 39  1  0
  6 40  1  0
 17 50  1  0
 15 49  1  0
 14 48  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(1R,2R,3S,5S,6R,10R,12R,15R,19S)-6-(Furan-3-yl)-1,5,10,15-tetramethyl-11,18-dioxo-13-oxapentacyclo[10.6.1.0,.0,.0,]nonadeca-8,16-dien-3-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₂O₆

Average Mass

464.5580 Da

Monoisotopic Mass

464.21989 Da

IUPAC Name

(1R,2R,3S,5S,6R,10R,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-11,18-dioxo-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-8,16-dien-3-yl acetate

Traditional Name

(1R,2R,3S,5S,6R,10R,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-11,18-dioxo-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-8,16-dien-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@]2(C(=O)[C@]2([H])OC([H])([H])[C@@]3(C([H])=C([H])C(=O)[C@@]1(C([H])([H])[H])[C@@]23[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H32O6/c1-15(29)34-18-12-26(3)17(16-9-11-32-13-16)6-7-19(26)27(4)22(18)28(5)20(30)8-10-25(2)14-33-21(23(25)28)24(27)31/h7-11,13,17-18,21-23H,6,12,14H2,1-5H3/t17-,18-,21+,22-,23-,25-,26-,27-,28+/m0/s1

InChI Key

HKKVKELNWDJPHN-NHLLVSCYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Trichilia rubescens	JEOL database	Tontsa, A. T., et al., Chem. Pharm. Bull. 61, 1178 (2013)

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	4.39	ALOGPS
logP	3.75	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	19.57	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	82.81 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	125.86 m³·mol⁻¹	ChemAxon
Polarizability	49.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

72712858

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tontsa, A. T., et al. (2013). Tontsa, A. T., et al., Chem. Pharm. Bull. 61, 1178 (2013). Chem. Pharm. Bull..

Showing NP-Card for rubescin C (NP0042818)

MOL for NP0042818 (rubescin C)

3D MOL for NP0042818 (rubescin C)

3D SDF for NP0042818 (rubescin C)

3D-SDF for NP0042818 (rubescin C)

PDB for NP0042818 (rubescin C)

3D PDB for NP0042818 (rubescin C)

SMILES for NP0042818 (rubescin C)

INCHI for NP0042818 (rubescin C)

Structure for NP0042818 (rubescin C)

3D Structure for NP0042818 (rubescin C)