NP-MRD: Showing NP-Card for euphorbiaproliferin F (NP0036307)

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Record Information

Version

2.0

Created at

2021-06-20 19:30:53 UTC

Updated at

2021-06-30 00:07:53 UTC

NP-MRD ID

NP0036307

Secondary Accession Numbers

None

Natural Product Identification

Common Name

euphorbiaproliferin F

Provided By

JEOL Database JEOL Logo

Description

Euphorbiaproliferin F belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. euphorbiaproliferin F is found in Euphorbia prolifera. euphorbiaproliferin F was first documented in 2011 (Xu, J., et al.). Based on a literature review very few articles have been published on Euphorbiaproliferin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121303D          

 91 95  0  0  0  0            999 V2000
    2.2147    2.2448   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683    0.9859   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -0.0427   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    0.5434   -2.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5718   -0.5923   -3.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -1.8252   -2.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -2.2008   -1.7338 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3690   -2.6786   -0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -4.0158   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -4.3507    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -4.8283   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202121303D          

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M  END
> <DATABASE_ID>
NP0036307

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])[H])[C@@]1([H])C([H])=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]23C([H])([H])O[C@](C([H])([H])[H])([C@]12[H])[C@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]1(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@]1([H])[C@@]3([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O11/c1-9-27(40)45-29-20(4)17-36(47-23(7)39)28(29)31(44-22(6)38)35-18-42-34(8,33(36)46-32(41)24-13-11-10-12-14-24)30(35)25(19(2)3)15-16-26(35)43-21(5)37/h10-16,20,25-26,28-31,33H,2,9,17-18H2,1,3-8H3/t20-,25+,26+,28+,29-,30-,31+,33-,34+,35+,36+/m0/s1

> <INCHI_KEY>
ZZBAAVUVYUBEGL-WDBLXRTOSA-N

> <FORMULA>
C36H44O11

> <MOLECULAR_WEIGHT>
652.737

> <EXACT_MASS>
652.288362237

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.37766043321449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7,14-tris(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl benzoate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.063312685333334

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.187825788218752

> <JCHEM_POLAR_SURFACE_AREA>
140.73000000000002

> <JCHEM_REFRACTIVITY>
166.43470000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7,14-tris(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
    2.2147    2.2448   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683    0.9859   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -0.0427   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    0.5434   -2.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5718   -0.5923   -3.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -1.8252   -2.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -2.2008   -1.7338 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3690   -2.6786   -0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -4.0158   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007   -4.3507    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -4.8283   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -1.0231   -1.0808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5867   -0.5950   -1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590    0.6969   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    1.3719   -0.9556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6549    2.6215   -1.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    1.8602    0.5063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0903    2.8685    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    4.0684    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    4.3735    1.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    5.0095    1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190    4.6521    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    5.5795    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    6.8659    1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    7.2291    2.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    6.3046    1.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    0.7766    1.6297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7810    0.3585    2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    1.0954    2.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    0.3745    3.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    2.1850    3.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695    1.2126    2.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    0.1281    3.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4395   -0.0336    4.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -1.1162    2.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3935   -1.6634    3.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -2.8335    3.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -3.4349    3.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -3.2529    4.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -4.6754    5.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -0.5150    1.1335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9415   -1.5010    0.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7595   -2.6901    0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889   -3.8554    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731   -4.9353    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -4.0095    1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    0.3156   -1.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6296    3.0018   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    2.5549   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.3993   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -0.8325   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -0.5017   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    1.3463   -2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -0.3833   -4.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -2.6110   -3.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -2.9916   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -5.4371    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -3.9594   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -3.9322    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -0.4846   -3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -1.2628   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    2.3694   -2.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    3.3064   -1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    3.1755   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799    2.3010    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    3.6532    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    5.2967    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    7.5859    2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    8.2310    2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435    6.5971    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -0.6713    3.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    0.4436    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    0.8347    3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    1.3006    3.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    2.1748    2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.4159    2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -0.2644    5.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730   -0.8387    4.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8928    0.8898    4.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -1.8530    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -3.1840    4.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -2.5611    5.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -4.9611    5.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -5.3817    4.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -4.7774    5.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -0.2520    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -1.7626    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -5.8571    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -5.1184   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682   -4.6461    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276    0.3535   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0
 27 28  1  1
 17 18  1  0
 17 15  1  0
  2  1  2  3
 47 91  1  1
  2  3  1  0
 14 13  1  0
 47 12  1  0
 43 44  1  0
 15 47  1  0
 44 46  2  0
 27 17  1  0
 36 37  1  0
 41 42  1  0
 44 45  1  0
 27 32  1  0
 18 19  1  0
 32 33  1  0
 15 16  1  6
 33 35  1  0
 19 20  2  0
 47  4  1  0
 37 39  1  0
 12  7  1  0
 39 40  1  0
  7  6  1  0
 19 21  1  0
  6  5  2  0
 21 22  2  0
  5  4  1  0
 22 23  1  0
 35 41  1  0
 23 24  2  0
  7  8  1  0
 24 25  1  0
 42 12  1  0
 25 26  2  0
 26 21  1  0
  4  2  1  0
  8  9  1  0
 33 34  1  0
  9 10  1  0
 15 14  1  0
  9 11  2  0
 41 27  1  0
 12 13  1  6
 29 31  2  0
 35 36  1  0
 29 30  1  0
 28 29  1  0
 41 86  1  6
 37 38  2  0
 17 65  1  6
 42 87  1  1
 32 74  1  0
 32 75  1  0
 33 76  1  6
 35 80  1  6
 34 77  1  0
 34 78  1  0
 34 79  1  0
  7 56  1  6
  6 55  1  0
  5 54  1  0
  4 53  1  6
 13 60  1  0
 13 61  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
 45 88  1  0
 45 89  1  0
 45 90  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  0
 40 84  1  0
 40 85  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 10 57  1  0
 10 58  1  0
 10 59  1  0
 30 71  1  0
 30 72  1  0
 30 73  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       2.215   2.245  -1.837  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.768   0.986  -1.679  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.620  -0.043  -0.976  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.402   0.543  -2.214  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.572  -0.592  -3.186  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.103  -1.825  -2.978  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.634  -2.201  -1.734  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.369  -2.679  -0.817  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.624  -4.016  -0.845  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.701  -4.351   0.142  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.078  -4.828  -1.578  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.409  -1.023  -1.081  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.587  -0.595  -1.952  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.959   0.697  -1.462  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.772   1.372  -0.956  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.655   2.622  -1.851  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.074   1.860   0.506  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.090   2.869   0.837  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.548   4.068   1.272  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.720   4.373   1.425  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.416   5.010   1.497  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.919   4.652   1.262  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.942   5.580   1.474  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.638   6.866   1.918  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.313   7.229   2.154  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.712   6.305   1.944  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.120   0.777   1.630  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.781   0.359   2.050  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.020   1.095   2.861  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.317   0.375   3.070  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.236   2.185   3.349  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.970   1.213   2.865  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.039   0.128   3.072  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.439  -0.034   4.531  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.429  -1.116   2.424  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.393  -1.663   3.253  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.676  -2.833   3.894  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.738  -3.435   3.827  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.479  -3.253   4.713  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.615  -4.675   5.226  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.830  -0.515   1.133  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.942  -1.501   0.334  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.760  -2.690   0.108  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.389  -3.855   0.713  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.373  -4.935   0.387  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.399  -4.010   1.413  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.615   0.316  -1.031  0.00  0.00           C+0
HETATM   48  H   UNK     0       1.630   3.002  -2.350  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.188   2.555  -1.466  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.533   0.399  -0.561  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.926  -0.833  -1.669  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.078  -0.502  -0.145  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.043   1.346  -2.860  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.128  -0.383  -4.099  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.291  -2.611  -3.705  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.353  -2.992  -1.985  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.773  -5.437   0.243  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.658  -3.959  -0.212  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.456  -3.932   1.121  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.330  -0.485  -3.011  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.451  -1.263  -1.891  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.742   2.369  -2.914  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.492   3.306  -1.662  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.728   3.176  -1.680  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.080   2.301   0.458  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.178   3.653   0.922  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.977   5.297   1.296  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.436   7.586   2.085  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.076   8.231   2.503  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.744   6.597   2.132  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.128  -0.671   3.327  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.926   0.444   2.167  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.857   0.835   3.903  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.373   1.301   3.777  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.467   2.175   2.711  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.933   0.416   2.502  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.581  -0.264   5.170  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.173  -0.839   4.642  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.893   0.890   4.906  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.204  -1.853   2.183  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.583  -3.184   4.087  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.379  -2.561   5.556  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.727  -4.961   5.798  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.732  -5.382   4.397  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.489  -4.777   5.878  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.710  -0.252   0.533  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.074  -1.763   0.949  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.081  -5.857   0.898  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.378  -5.118  -0.690  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.368  -4.646   0.734  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.028   0.354  -0.113  0.00  0.00           H+0
CONECT    1    2   48   49                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   50   51   52                                             
CONECT    4   47    5    2   53                                             
CONECT    5    6    4   54                                                  
CONECT    6    7    5   55                                                  
CONECT    7   12    6    8   56                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   57   58   59                                             
CONECT   11    9                                                            
CONECT   12   47    7   42   13                                             
CONECT   13   14   12   60   61                                             
CONECT   14   13   15                                                       
CONECT   15   17   47   16   14                                             
CONECT   16   15   62   63   64                                             
CONECT   17   18   15   27   65                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23   66                                                  
CONECT   23   22   24   67                                                  
CONECT   24   23   25   68                                                  
CONECT   25   24   26   69                                                  
CONECT   26   25   21   70                                                  
CONECT   27   28   17   32   41                                             
CONECT   28   27   29                                                       
CONECT   29   31   30   28                                                  
CONECT   30   29   71   72   73                                             
CONECT   31   29                                                            
CONECT   32   27   33   74   75                                             
CONECT   33   32   35   34   76                                             
CONECT   34   33   77   78   79                                             
CONECT   35   33   41   36   80                                             
CONECT   36   37   35                                                       
CONECT   37   36   39   38                                                  
CONECT   38   37                                                            
CONECT   39   37   40   81   82                                             
CONECT   40   39   83   84   85                                             
CONECT   41   42   35   27   86                                             
CONECT   42   43   41   12   87                                             
CONECT   43   42   44                                                       
CONECT   44   43   46   45                                                  
CONECT   45   44   88   89   90                                             
CONECT   46   44                                                            
CONECT   47   91   12   15    4                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   40                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
CONECT   88   45                                                            
CONECT   89   45                                                            
CONECT   90   45                                                            
CONECT   91   47                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

RDKit          3D

91 95  0  0  0  0  0  0  0  0999 V2000
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 30 73  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄O₁₁

Average Mass

652.7370 Da

Monoisotopic Mass

652.28836 Da

IUPAC Name

(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7,14-tris(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl benzoate

Traditional Name

(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7,14-tris(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C(C([H])([H])[H])[C@@]1([H])C([H])=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]23C([H])([H])O[C@](C([H])([H])[H])([C@]12[H])[C@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]1(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@]1([H])[C@@]3([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C36H44O11/c1-9-27(40)45-29-20(4)17-36(47-23(7)39)28(29)31(44-22(6)38)35-18-42-34(8,33(36)46-32(41)24-13-11-10-12-14-24)30(35)25(19(2)3)15-16-26(35)43-21(5)37/h10-16,20,25-26,28-31,33H,2,9,17-18H2,1,3-8H3/t20-,25+,26+,28+,29-,30-,31+,33-,34+,35+,36+/m0/s1

InChI Key

ZZBAAVUVYUBEGL-WDBLXRTOSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia prolifera	JEOL database	Xu, J., et al, J. Nat. Prod. 74, 2224 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzoate ester (CHEBI:69717 )

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	4.16	ALOGPS
logP	4.06	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	140.73 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	166.43 m³·mol⁻¹	ChemAxon
Polarizability	67.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28429624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56601278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu, J., et al. (2011). Xu, J., et al, J. Nat. Prod. 74, 2224 (2011). J. Nat. Prod..

Showing NP-Card for euphorbiaproliferin F (NP0036307)

MOL for NP0036307 (euphorbiaproliferin F)

3D MOL for NP0036307 (euphorbiaproliferin F)

3D SDF for NP0036307 (euphorbiaproliferin F)

3D-SDF for NP0036307 (euphorbiaproliferin F)

PDB for NP0036307 (euphorbiaproliferin F)

3D PDB for NP0036307 (euphorbiaproliferin F)

SMILES for NP0036307 (euphorbiaproliferin F)

INCHI for NP0036307 (euphorbiaproliferin F)

Structure for NP0036307 (euphorbiaproliferin F)

3D Structure for NP0036307 (euphorbiaproliferin F)