NP-MRD: Showing NP-Card for (4E)-jatrogrossidentadione acetate (NP0037650)

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Record Information

Version

2.0

Created at

2021-06-20 20:31:35 UTC

Updated at

2021-06-30 00:09:58 UTC

NP-MRD ID

NP0037650

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4E)-jatrogrossidentadione acetate

Provided By

JEOL Database JEOL Logo

Description

(4E)-jatrogrossidentadione acetate is found in Jatropha multifida. (4E)-jatrogrossidentadione acetate was first documented in 2008 (Das, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122313D          

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M  END

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  Mrv1652306202122313D          

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    3.5354   -3.5513   -3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -3.7487   -4.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -3.8404   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7707    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -0.5149   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -0.3897   -3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -1.2861   -3.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    0.4760   -3.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    1.5200   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    0.5408    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    1.0578   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    1.5568    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    1.0280    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098    2.2351    2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.3114    3.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    0.5510    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    3.0708   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    4.4327   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    4.1045   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391    2.9084    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    4.3183    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    4.0173   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 25  1  0  0  0  0
  8  7  2  0  0  0  0
  7  5  1  0  0  0  0
 13 11  2  0  0  0  0
  9 10  2  0  0  0  0
  5 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11  9  1  0  0  0  0
 18 19  1  0  0  0  0
 24 23  1  0  0  0  0
 21 46  1  6  0  0  0
 23 22  1  0  0  0  0
 22 47  1  6  0  0  0
  9  8  1  0  0  0  0
 25 26  1  6  0  0  0
 14 16  1  0  0  0  0
  5  4  1  1  0  0  0
  8 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
 14 13  1  0  0  0  0
 25 27  1  0  0  0  0
 18 20  1  0  0  0  0
  5  6  1  0  0  0  0
 20 21  1  0  0  0  0
  4  2  1  0  0  0  0
 22 21  1  0  0  0  0
  2  3  2  0  0  0  0
 25 22  1  0  0  0  0
  2  1  1  0  0  0  0
 13 38  1  0  0  0  0
  7 34  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 18 40  1  6  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 15 39  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037650

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])=C(C(=O)\C1=C([H])\[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])[C@]([H])(C2=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-12-9-16-15(20(16,4)5)7-8-21(6,27-14(3)23)11-17-18(24)13(2)10-22(17,26)19(12)25/h10-12,15-16,26H,7-9H2,1-6H3/b17-11-/t12-,15+,16-,21+,22-/m1/s1

> <INCHI_KEY>
XSYOQHXPCXHECP-DHVXKCBOSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.477

> <EXACT_MASS>
374.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.624415561097265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5R,7S,10S)-1-hydroxy-3,6,6,10,14-pentamethyl-2,13-dioxotricyclo[10.3.0.0^{5,7}]pentadeca-11,14-dien-10-yl acetate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.537566331333334

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5320132100633

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.83922488812973

> <JCHEM_PKA_STRONGEST_BASIC>
-4.181322876097272

> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002

> <JCHEM_REFRACTIVITY>
103.01129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5R,7S,10S)-1-hydroxy-3,6,6,10,14-pentamethyl-2,13-dioxotricyclo[10.3.0.0^{5,7}]pentadeca-11,14-dien-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
    3.0674   -3.1789    4.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -2.2490    4.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -1.7480    5.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -2.0631    2.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -1.2150    2.2261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1907   -1.7202    2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -1.3301    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.8532   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -1.8719   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -1.2478   -1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -2.7586   -2.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -3.0710   -3.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -3.1642   -2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -2.6085   -0.8071 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0438   -3.7547    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -1.8236   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -2.3037   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.5057   -1.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6342   -0.4243   -3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    0.7425   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    1.3224   -0.6958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0380    1.6224    0.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5391    1.3094    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807    0.2557    2.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    2.7650   -0.2134 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4186    3.6396   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    3.5362    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -3.3330    5.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -4.1457    4.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -2.7413    4.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -1.2652    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -1.4752    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -2.8095    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.9158    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -2.1570   -4.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -3.5513   -3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -3.7487   -4.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -3.8404   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7707    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -0.5149   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -0.3897   -3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -1.2861   -3.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    0.4760   -3.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    1.5200   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    0.5408    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    1.0578   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    1.5568    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    1.0280    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098    2.2351    2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.3114    3.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    0.5510    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    3.0708   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    4.4327   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    4.1045   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391    2.9084    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    4.3183    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    4.0173   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 25  1  0
  8  7  2  0
  7  5  1  0
 13 11  2  0
  9 10  2  0
  5 24  1  0
 11 12  1  0
 11  9  1  0
 18 19  1  0
 24 23  1  0
 21 46  1  6
 23 22  1  0
 22 47  1  6
  9  8  1  0
 25 26  1  6
 14 16  1  0
  5  4  1  1
  8 14  1  0
 14 15  1  1
 16 18  1  0
 16 17  2  0
 14 13  1  0
 25 27  1  0
 18 20  1  0
  5  6  1  0
 20 21  1  0
  4  2  1  0
 22 21  1  0
  2  3  2  0
 25 22  1  0
  2  1  1  0
 13 38  1  0
  7 34  1  0
 24 50  1  0
 24 51  1  0
 23 48  1  0
 23 49  1  0
 18 40  1  6
 20 44  1  0
 20 45  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 15 39  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  1 28  1  0
  1 29  1  0
  1 30  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       3.067  -3.179   4.833  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.003  -2.249   4.334  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.147  -1.748   5.046  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.153  -2.063   2.998  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.246  -1.215   2.226  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.191  -1.720   2.383  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.841  -1.330   0.832  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.417  -1.853  -0.334  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.369  -1.872  -1.491  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.411  -1.248  -1.577  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.832  -2.759  -2.542  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.582  -3.071  -3.778  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.623  -3.164  -2.137  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.222  -2.608  -0.807  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.044  -3.755   0.024  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.115  -1.824  -0.919  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.115  -2.304  -0.355  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.271  -0.506  -1.685  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.634  -0.424  -3.065  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.100   0.743  -0.802  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.287   1.322  -0.696  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.038   1.622   0.597  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.539   1.309   1.978  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.381   0.256   2.713  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.451   2.765  -0.213  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.419   3.640  -0.978  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.729   3.536   0.331  0.00  0.00           C+0
HETATM   28  H   UNK     0       2.939  -3.333   5.908  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.980  -4.146   4.330  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.053  -2.741   4.658  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.868  -1.265   1.661  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.596  -1.475   3.370  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.244  -2.809   2.305  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.855  -0.916   0.811  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.787  -2.157  -4.344  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.535  -3.551  -3.538  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.017  -3.749  -4.426  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.009  -3.840  -2.697  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.908  -3.771   0.254  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.350  -0.515  -1.914  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.455  -0.390  -3.034  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.922  -1.286  -3.677  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.974   0.476  -3.589  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.737   1.520  -1.244  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.519   0.541   0.187  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.906   1.058  -1.547  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.125   1.557   0.565  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.516   1.028   1.994  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.610   2.235   2.565  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.098   0.311   3.771  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.439   0.551   2.700  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.273   3.071  -1.361  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.807   4.433  -0.331  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.916   4.104  -1.832  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.439   2.908   0.878  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.384   4.318   1.016  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.275   4.017  -0.487  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    7   24    4    6                                             
CONECT    6    5   31   32   33                                             
CONECT    7    8    5   34                                                  
CONECT    8    7    9   14                                                  
CONECT    9   10   11    8                                                  
CONECT   10    9                                                            
CONECT   11   13   12    9                                                  
CONECT   12   11   35   36   37                                             
CONECT   13   11   14   38                                                  
CONECT   14   16    8   15   13                                             
CONECT   15   14   39                                                       
CONECT   16   14   18   17                                                  
CONECT   17   16                                                            
CONECT   18   19   16   20   40                                             
CONECT   19   18   41   42   43                                             
CONECT   20   18   21   44   45                                             
CONECT   21   25   46   20   22                                             
CONECT   22   23   47   21   25                                             
CONECT   23   24   22   48   49                                             
CONECT   24    5   23   50   51                                             
CONECT   25   21   26   27   22                                             
CONECT   26   25   52   53   54                                             
CONECT   27   25   55   56   57                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
    3.0674   -3.1789    4.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -2.2490    4.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -1.7480    5.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -2.0631    2.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -1.2150    2.2261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1907   -1.7202    2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -1.3301    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.8532   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -1.8719   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -1.2478   -1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -2.7586   -2.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -3.0710   -3.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -3.1642   -2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -2.6085   -0.8071 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0438   -3.7547    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -1.8236   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -2.3037   -0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.5057   -1.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6342   -0.4243   -3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    0.7425   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    1.3224   -0.6958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0380    1.6224    0.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5391    1.3094    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807    0.2557    2.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    2.7650   -0.2134 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4186    3.6396   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    3.5362    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -3.3330    5.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -4.1457    4.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -2.7413    4.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -1.2652    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -1.4752    3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -2.8095    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.9158    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -2.1570   -4.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -3.5513   -3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -3.7487   -4.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -3.8404   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7707    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -0.5149   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -0.3897   -3.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -1.2861   -3.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    0.4760   -3.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    1.5200   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    0.5408    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    1.0578   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    1.5568    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    1.0280    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098    2.2351    2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.3114    3.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    0.5510    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    3.0708   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    4.4327   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    4.1045   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391    2.9084    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    4.3183    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    4.0173   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 25  1  0
  8  7  2  0
  7  5  1  0
 13 11  2  0
  9 10  2  0
  5 24  1  0
 11 12  1  0
 11  9  1  0
 18 19  1  0
 24 23  1  0
 21 46  1  6
 23 22  1  0
 22 47  1  6
  9  8  1  0
 25 26  1  6
 14 16  1  0
  5  4  1  1
  8 14  1  0
 14 15  1  1
 16 18  1  0
 16 17  2  0
 14 13  1  0
 25 27  1  0
 18 20  1  0
  5  6  1  0
 20 21  1  0
  4  2  1  0
 22 21  1  0
  2  3  2  0
 25 22  1  0
  2  1  1  0
 13 38  1  0
  7 34  1  0
 24 50  1  0
 24 51  1  0
 23 48  1  0
 23 49  1  0
 18 40  1  6
 20 44  1  0
 20 45  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 15 39  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₅

Average Mass

374.4770 Da

Monoisotopic Mass

374.20932 Da

IUPAC Name

(1R,3R,5R,7S,10S)-1-hydroxy-3,6,6,10,14-pentamethyl-2,13-dioxotricyclo[10.3.0.0^{5,7}]pentadeca-11,14-dien-10-yl acetate

Traditional Name

(1R,3R,5R,7S,10S)-1-hydroxy-3,6,6,10,14-pentamethyl-2,13-dioxotricyclo[10.3.0.0^{5,7}]pentadeca-11,14-dien-10-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])=C(C(=O)\C1=C([H])\[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])[C@]([H])(C2=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H30O5/c1-12-9-16-15(20(16,4)5)7-8-21(6,27-14(3)23)11-17-18(24)13(2)10-22(17,26)19(12)25/h10-12,15-16,26H,7-9H2,1-6H3/b17-11-/t12-,15+,16-,21+,22-/m1/s1

InChI Key

XSYOQHXPCXHECP-DHVXKCBOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Jatropha multifida	JEOL database	Das, B., et al, Phytochem. 69, 2639 (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	3.12	ALOGPS
logP	3.54	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.01 m³·mol⁻¹	ChemAxon
Polarizability	40.62 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Das, B., et al. (2008). Das, B., et al, Phytochem. 69, 2639 (2008). Phytochem..

Showing NP-Card for (4E)-jatrogrossidentadione acetate (NP0037650)

MOL for NP0037650 ((4E)-jatrogrossidentadione acetate)

3D MOL for NP0037650 ((4E)-jatrogrossidentadione acetate)

3D SDF for NP0037650 ((4E)-jatrogrossidentadione acetate)

3D-SDF for NP0037650 ((4E)-jatrogrossidentadione acetate)

PDB for NP0037650 ((4E)-jatrogrossidentadione acetate)

3D PDB for NP0037650 ((4E)-jatrogrossidentadione acetate)

SMILES for NP0037650 ((4E)-jatrogrossidentadione acetate)

INCHI for NP0037650 ((4E)-jatrogrossidentadione acetate)

Structure for NP0037650 ((4E)-jatrogrossidentadione acetate)

3D Structure for NP0037650 ((4E)-jatrogrossidentadione acetate)