NP-MRD: Showing NP-Card for euphorbiaproliferin A (NP0036302)

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Record Information

Version

2.0

Created at

2021-06-20 19:30:39 UTC

Updated at

2021-06-30 00:07:53 UTC

NP-MRD ID

NP0036302

Secondary Accession Numbers

None

Natural Product Identification

Common Name

euphorbiaproliferin A

Provided By

JEOL Database JEOL Logo

Description

Euphorbiaproliferin A, (rel)- belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. euphorbiaproliferin A is found in Euphorbia prolifera. euphorbiaproliferin A was first documented in 2011 (Xu, J., et al.). Based on a literature review very few articles have been published on Euphorbiaproliferin A, (rel)-.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121303D          

110113  0  0  0  0            999 V2000
   -6.2349   -0.1042   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    0.4835   -0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9304   -0.5382   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -1.6273   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -0.0460   -1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -0.8941   -1.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3486   -0.7643   -0.9241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5609   -1.0271    0.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2108   -2.3300    0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -2.3799    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931   -3.7906    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -1.4200    1.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -1.0754    1.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7080   -2.1164    0.9642 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3259   -1.4938   -0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -0.0556    0.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9146    0.2255    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.6927   -1.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3023    0.1189   -2.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    0.8626   -3.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    1.9552   -2.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    0.1166   -4.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6821   -0.9149   -4.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    1.0884   -5.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    0.6464   -1.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4490    1.5917   -0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    2.9325   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    3.6779    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    3.4668   -1.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    0.9243   -2.7196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1299   -0.3538   -3.1472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2248   -0.0180   -4.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -1.1973   -3.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -2.4753   -4.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -3.0056   -3.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -3.1533   -4.6982 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7173   -3.5994   -3.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -4.3344   -5.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.1989    1.4030 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5338    0.5189    2.6617 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4443    2.0522    3.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0736    2.3841    3.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.4057    4.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    2.7861    1.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    4.1430    1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    4.6235    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    4.8926    2.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -0.4229    3.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.2941    3.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   -1.4229    2.9494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7428   -0.5019    3.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059   -1.0044    4.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    0.0699    4.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.1540    4.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8854    0.6499    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129   -0.4597   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9584    1.3191   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -1.9422   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2266   -0.2516    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -4.4102    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304   -3.8139    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -4.1750    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4459   -0.4182    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3717   -0.0353   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2139   -4.3167   -2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -5.1100   -5.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
   -6.2349   -0.1042   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    0.4835   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304   -0.5382   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -1.6273   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121303D          

110113  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0036302

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O15/c1-14-27(44)50-30-28-31(49-22(7)41)38-18-47-37(13,29(38)25(35(10,11)52-23(8)42)15-16-26(38)48-21(6)40)34(51-32(45)19(2)3)39(28,53-24(9)43)17-36(30,12)54-33(46)20(4)5/h15-16,19-20,25-26,28-31,34H,14,17-18H2,1-13H3/t25-,26+,28+,29-,30+,31+,34+,36+,37+,38+,39+/m0/s1

> <INCHI_KEY>
SKVOKCRGVKYGQI-RHCYJGMYSA-N

> <FORMULA>
C39H56O15

> <MOLECULAR_WEIGHT>
764.862

> <EXACT_MASS>
764.361921103

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.88208798290967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.100824403333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.186842891836705

> <JCHEM_POLAR_SURFACE_AREA>
193.32999999999998

> <JCHEM_REFRACTIVITY>
185.93610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
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   -0.2723   -4.0130   -6.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    1.0609    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    0.3738    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    2.2741    2.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    1.7495    4.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    3.4175    4.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    1.8603    5.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    2.1877    3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775    3.4717    4.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    5.3389    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    3.7938   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    5.0920    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -0.3871    4.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -1.9253    4.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -2.4583    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -0.3764    5.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    0.5567    3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    0.7998    5.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 43  1  0
 39 13  1  0
 41 44  1  6
 15 14  1  0
 16 39  1  0
 44 45  1  0
 25 18  1  0
 45 46  1  0
  7  8  1  0
 51 52  1  0
 25 30  1  0
 52 53  1  0
 30 31  1  0
  9 10  1  0
 31  6  1  0
 10 12  2  0
 39 40  1  0
  5  3  1  0
 13 50  1  0
  3  2  1  0
 50 49  1  0
  2  1  1  0
 49 48  2  0
 31 33  1  6
 48 40  1  0
 33 34  1  0
  6  7  1  0
 34 36  1  0
 50 51  1  0
 36 37  1  0
  8 13  1  0
 45 47  2  0
 40 41  1  0
 52 54  2  0
 31 32  1  0
 10 11  1  0
 16 15  1  0
 36 38  1  0
  7 25  1  0
 26 27  1  0
 13 14  1  6
 27 29  2  0
  6  5  1  0
 27 28  1  0
  7 61  1  6
 19 20  1  0
 20 22  1  0
  8  9  1  0
 22 23  1  0
 25 26  1  1
 22 24  1  0
 18 19  1  0
 16 17  1  1
 18 16  1  0
 34 35  2  0
 41 42  1  0
  3  4  2  0
 39 94  1  6
 20 21  2  0
 18 71  1  1
  8 62  1  1
 30 82  1  0
 30 83  1  0
  6 60  1  6
 32 84  1  0
 32 85  1  0
 32 86  1  0
 50107  1  6
 49106  1  0
 48105  1  0
 40 95  1  6
 14 66  1  0
 14 67  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 43101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 53108  1  0
 53109  1  0
 53110  1  0
  2 58  1  0
  2 59  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
 36 87  1  6
 37 88  1  0
 37 89  1  0
 37 90  1  0
 11 63  1  0
 11 64  1  0
 11 65  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 28 79  1  0
 28 80  1  0
 28 81  1  0
 22 72  1  6
 23 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 24 78  1  0
 17 68  1  0
 17 69  1  0
 17 70  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      -6.235  -0.104  -0.372  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.865   0.484  -0.662  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.930  -0.538  -1.262  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.259  -1.627  -1.706  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.659  -0.046  -1.250  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.625  -0.894  -1.787  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.349  -0.764  -0.924  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.561  -1.027   0.586  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.211  -2.330   0.684  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.494  -2.380   1.145  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.993  -3.791   1.117  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.146  -1.420   1.531  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.732  -1.075   1.506  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.708  -2.116   0.964  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.326  -1.494  -0.166  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.400  -0.056   0.061  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.915   0.226   0.063  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.753   0.693  -1.173  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.302   0.119  -2.392  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.204   0.863  -3.092  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.632   1.955  -2.751  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.615   0.117  -4.347  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.682  -0.915  -4.002  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.112   1.088  -5.413  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.194   0.646  -1.285  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.449   1.592  -0.369  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.291   2.933  -0.527  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.141   3.678   0.456  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.409   3.467  -1.373  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.376   0.924  -2.720  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.130  -0.354  -3.147  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.225  -0.018  -4.160  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.121  -1.197  -3.767  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.426  -2.475  -4.121  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.515  -3.006  -3.973  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.802  -3.153  -4.698  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.717  -3.599  -3.564  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.405  -4.334  -5.579  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.620   0.199   1.403  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.534   0.519   2.662  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.444   2.052   3.071  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.074   2.384   3.689  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.572   2.406   4.060  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.665   2.786   1.824  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.630   4.143   1.768  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.031   4.624   0.405  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.339   4.893   2.688  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.379  -0.423   3.830  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.375  -1.294   3.960  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.284  -1.423   2.949  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.743  -0.502   3.363  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.706  -1.004   4.185  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.689   0.070   4.535  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.756  -2.154   4.599  0.00  0.00           O+0
HETATM   55  H   UNK     0      -6.885   0.650   0.081  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.713  -0.460  -1.291  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.160  -0.953   0.316  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.431   0.851   0.274  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.958   1.319  -1.363  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.935  -1.942  -1.826  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.316  -1.540  -1.321  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.227  -0.252   0.980  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.388  -4.410   1.783  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.030  -3.814   1.463  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.959  -4.175   0.095  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.233  -3.048   0.643  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.502  -2.379   1.671  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.446  -0.418   0.772  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.141   1.274   0.270  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.372  -0.035  -0.897  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.051   1.741  -1.083  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.727  -0.387  -4.747  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.319  -1.619  -3.246  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.970  -1.490  -4.888  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.581  -0.436  -3.596  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.351   0.559  -6.341  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.349   1.841  -5.638  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.013   1.619  -5.084  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.630   4.599   0.748  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.298   3.082   1.358  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.105   3.910  -0.001  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.079   1.766  -2.696  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.404   1.186  -3.440  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.836  -0.895  -4.395  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.898   0.765  -3.796  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.785   0.322  -5.104  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.323  -2.427  -5.333  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.624  -4.071  -3.956  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.020  -2.749  -2.946  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.214  -4.317  -2.906  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.111  -5.110  -5.001  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.287  -4.787  -6.043  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.272  -4.013  -6.378  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.968   1.061   1.294  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.576   0.374   2.377  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.265   2.274   2.962  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.853   1.750   4.553  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.026   3.418   4.044  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.480   1.860   5.004  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.553   2.188   3.623  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.578   3.472   4.308  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.288   5.339   0.043  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.078   3.794  -0.305  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.016   5.092   0.463  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.136  -0.387   4.612  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.311  -1.925   4.843  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.080  -2.458   2.961  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.545  -0.376   5.049  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.052   0.557   3.627  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.216   0.800   5.196  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    3    1   58   59                                             
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6   31    7    5   60                                             
CONECT    7    8    6   25   61                                             
CONECT    8    7   13    9   62                                             
CONECT    9   10    8                                                       
CONECT   10    9   12   11                                                  
CONECT   11   10   63   64   65                                             
CONECT   12   10                                                            
CONECT   13   39   50    8   14                                             
CONECT   14   15   13   66   67                                             
CONECT   15   14   16                                                       
CONECT   16   39   15   17   18                                             
CONECT   17   16   68   69   70                                             
CONECT   18   25   19   16   71                                             
CONECT   19   20   18                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   72                                             
CONECT   23   22   73   74   75                                             
CONECT   24   22   76   77   78                                             
CONECT   25   18   30    7   26                                             
CONECT   26   27   25                                                       
CONECT   27   26   29   28                                                  
CONECT   28   27   79   80   81                                             
CONECT   29   27                                                            
CONECT   30   25   31   82   83                                             
CONECT   31   30    6   33   32                                             
CONECT   32   31   84   85   86                                             
CONECT   33   31   34                                                       
CONECT   34   33   36   35                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   87                                             
CONECT   37   36   88   89   90                                             
CONECT   38   36   91   92   93                                             
CONECT   39   13   16   40   94                                             
CONECT   40   39   48   41   95                                             
CONECT   41   43   44   40   42                                             
CONECT   42   41   96   97   98                                             
CONECT   43   41   99  100  101                                             
CONECT   44   41   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45  102  103  104                                             
CONECT   47   45                                                            
CONECT   48   49   40  105                                                  
CONECT   49   50   48  106                                                  
CONECT   50   13   49   51  107                                             
CONECT   51   52   50                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52  108  109  110                                             
CONECT   54   52                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   53                                                            
CONECT  109   53                                                            
CONECT  110   53                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  226    0
END

RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
   -6.2349   -0.1042   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    0.4835   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304   -0.5382   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587   -1.6273   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -0.0460   -1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -0.8941   -1.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3486   -0.7643   -0.9241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5609   -1.0271    0.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2108   -2.3300    0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₆O₁₅

Average Mass

764.8620 Da

Monoisotopic Mass

764.36192 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C39H56O15/c1-14-27(44)50-30-28-31(49-22(7)41)38-18-47-37(13,29(38)25(35(10,11)52-23(8)42)15-16-26(38)48-21(6)40)34(51-32(45)19(2)3)39(28,53-24(9)43)17-36(30,12)54-33(46)20(4)5/h15-16,19-20,25-26,28-31,34H,14,17-18H2,1-13H3/t25-,26+,28+,29-,30+,31+,34+,36+,37+,38+,39+/m0/s1

InChI Key

SKVOKCRGVKYGQI-RHCYJGMYSA-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 tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

carbonyl compound (CHEBI:69712 )

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	3.63	ALOGPS
logP	3.1	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	193.33 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	185.94 m³·mol⁻¹	ChemAxon
Polarizability	77.88 Å³	ChemAxon
Number of Rings	4	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

28429440

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56601083

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 A (NP0036302)

MOL for NP0036302 (euphorbiaproliferin A)

3D MOL for NP0036302 (euphorbiaproliferin A)

3D SDF for NP0036302 (euphorbiaproliferin A)

3D-SDF for NP0036302 (euphorbiaproliferin A)

PDB for NP0036302 (euphorbiaproliferin A)

3D PDB for NP0036302 (euphorbiaproliferin A)

SMILES for NP0036302 (euphorbiaproliferin A)

INCHI for NP0036302 (euphorbiaproliferin A)

Structure for NP0036302 (euphorbiaproliferin A)

3D Structure for NP0036302 (euphorbiaproliferin A)