NP-MRD: Showing NP-Card for juncenolide F (NP0027892)

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Record Information

Version

2.0

Created at

2021-06-19 19:55:36 UTC

Updated at

2021-06-29 23:54:18 UTC

NP-MRD ID

NP0027892

Secondary Accession Numbers

None

Natural Product Identification

Common Name

juncenolide F

Provided By

JEOL Database JEOL Logo

Description

juncenolide F is found in Junceella juncea. juncenolide F was first documented in 2005 (Lin, Y.-C., et al.). Based on a literature review very few articles have been published on Juncenolide F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121553D          

 93 96  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192121553D          

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M  END
> <DATABASE_ID>
NP0027892

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(OC3([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H47ClO12/c1-15(2)12-24(37)44-23-13-22(42-19(7)35)31(9)21(45-29(38)16(3)4)11-10-17(5)25(34)27-33(40,18(6)30(39)46-27)28(43-20(8)36)26(31)32(23)14-41-32/h15-16,18,21-23,25-28,40H,5,10-14H2,1-4,6-9H3/t18-,21-,22-,23+,25-,26+,27-,28-,31-,32+,33+/m0/s1

> <INCHI_KEY>
IJQCSFBIIWHBTP-MNBMMPPUSA-N

> <FORMULA>
C33H47ClO12

> <MOLECULAR_WEIGHT>
671.18

> <EXACT_MASS>
670.2756047

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.4678487361765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,3'S,4'R,7'R,8'S,12'S,13'S,14'S,16'R)-2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-16'-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.3888386366666663

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.368121824723548

> <JCHEM_PKA_STRONGEST_BASIC>
-3.949983513865921

> <JCHEM_POLAR_SURFACE_AREA>
164.26

> <JCHEM_REFRACTIVITY>
159.81340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,3'S,4'R,7'R,8'S,12'S,13'S,14'S,16'R)-2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-16'-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
    2.2853   -3.6285    2.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -2.5662    2.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -2.6589    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -1.4634   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -1.1403   -0.9034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3882   -0.5782   -2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -1.4504   -3.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -2.6668   -3.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013   -0.6918   -4.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5390   -0.6825   -5.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -1.3209   -5.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -0.0898   -0.1656 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9249    1.1598    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    0.4156   -1.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4110    1.0910   -2.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    2.4389   -2.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.9541   -3.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    3.1389   -1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -0.7083   -1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -1.3231   -0.3845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4891   -2.4416   -0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -2.1381   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -1.0057   -1.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4090   -3.4122   -1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9288   -3.2378   -1.9194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5956   -3.0334   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5346   -4.4582   -2.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -1.7754    0.6607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0711   -2.9234    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -3.1201    0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -0.7955    1.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0182   -0.0061    2.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6186    1.2426    1.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    1.2987    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    2.6468    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    0.3711    2.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296    0.3581    3.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7885    1.5762    3.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    0.5612    4.8645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8397    1.2404    5.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -0.8632    5.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -1.3274    6.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -1.5832    4.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.6698    3.9082 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2502   -1.3101    2.9517 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7399   -1.7335    3.9212 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -4.5206    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -3.6732    3.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -2.8851    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -3.5305    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -1.7147   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -0.5721    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -2.0744   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    0.3411   -4.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -1.6979   -5.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -0.2401   -4.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.1012   -6.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -0.7504   -6.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677   -1.3440   -4.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -2.3522   -5.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    0.9598    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    1.9887    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    1.5296   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    1.1085   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    2.7532   -3.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    4.0350   -3.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    2.4837   -4.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.3169   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -1.4674   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -0.5877    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -3.7219   -2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944   -4.1908   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400   -2.3573   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4206   -3.8896    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6782   -2.9117   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2141   -2.1377   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004   -4.5936   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3563   -5.3733   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6165   -4.3397   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   -2.9929    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -3.3358    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -1.4551    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -0.6328    2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    2.7251    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    2.7785    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    3.4306    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979    2.2091    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    1.1314    5.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    1.4381    6.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    2.2029    4.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    0.6111    4.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -0.1040    4.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052   -0.5135    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 37  1  0
 12 13  1  1
  4  5  1  0
  5  6  1  0
 28 29  1  0
 32 33  1  0
 19 14  1  0
 37 39  1  0
 20 28  1  0
 39 41  1  0
 43 41  1  0
 28 31  1  0
 41 42  2  0
 12 14  1  0
  2  1  2  3
 12 31  1  0
  6  7  1  0
  4  3  1  0
  7  9  1  0
 37 44  1  0
  9 10  1  0
 44 45  1  0
  9 11  1  0
 45  2  1  0
  7  8  2  0
  2  3  1  0
 21 22  1  0
 22 24  1  0
 14 15  1  0
 24 25  1  0
 19 20  1  0
 25 26  1  0
 20 21  1  0
 25 27  1  0
 29 30  1  0
 22 23  2  0
 31 82  1  1
 33 34  1  0
 34 35  1  0
 37 38  1  6
 34 36  2  0
 12  5  1  0
 15 16  1  0
 45 46  1  0
 16 17  1  0
 31 32  1  0
 16 18  2  0
 44 43  1  0
 39 40  1  0
 28 30  1  6
 29 80  1  0
 29 81  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  1
 14 64  1  1
 32 83  1  1
  5 53  1  6
  4 51  1  0
  4 52  1  0
 44 92  1  1
 45 93  1  6
  3 49  1  0
  3 50  1  0
 38 87  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 39 88  1  1
  1 47  1  0
  1 48  1  0
  9 54  1  1
 10 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  6
 26 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.285  -3.628   2.638  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.950  -2.566   2.142  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.507  -2.659   0.729  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.415  -1.463  -0.236  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.047  -1.140  -0.903  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.388  -0.578  -2.202  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.533  -1.450  -3.239  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.444  -2.667  -3.153  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.801  -0.692  -4.523  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.539  -0.683  -5.375  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.975  -1.321  -5.264  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.087  -0.090  -0.166  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.925   1.160   0.181  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.073   0.416  -1.107  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.411   1.091  -2.288  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.236   2.439  -2.358  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.779   2.954  -3.656  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.274   3.139  -1.495  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.984  -0.708  -1.578  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.698  -1.323  -0.385  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.489  -2.442  -0.838  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.704  -2.138  -1.372  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.138  -1.006  -1.528  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.409  -3.412  -1.780  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.929  -3.238  -1.919  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.596  -3.033  -0.557  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.535  -4.458  -2.615  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.693  -1.775   0.661  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.071  -2.923   1.591  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.212  -3.120   0.464  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.434  -0.796   1.090  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.018  -0.006   2.373  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.619   1.243   1.978  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.981   1.299   1.986  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.454   2.647   1.539  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.713   0.371   2.295  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.130   0.358   3.449  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.789   1.576   3.086  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.508   0.561   4.864  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.840   1.240   5.007  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.504  -0.863   5.375  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.235  -1.327   6.225  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.471  -1.583   4.727  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.202  -0.670   3.908  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.250  -1.310   2.952  0.00  0.00           C+0
HETATM   46 Cl   UNK     0       4.740  -1.734   3.921  0.00  0.00          Cl+0
HETATM   47  H   UNK     0       2.113  -4.521   2.040  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.919  -3.673   3.658  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.577  -2.885   0.844  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.082  -3.531   0.213  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.116  -1.715  -1.047  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.873  -0.572   0.198  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.500  -2.074  -1.061  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.073   0.341  -4.273  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.243  -1.698  -5.661  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.700  -0.240  -4.827  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.691  -0.101  -6.290  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.215  -0.750  -6.168  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.868  -1.344  -4.629  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.756  -2.352  -5.562  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.666   0.960   0.953  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.300   1.989   0.525  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.477   1.530  -0.690  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.700   1.109  -0.538  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.851   2.753  -3.714  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.622   4.035  -3.711  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.253   2.484  -4.490  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.712  -0.317  -2.300  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.430  -1.467  -2.143  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.361  -0.588   0.076  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.973  -3.722  -2.737  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.194  -4.191  -1.038  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.140  -2.357  -2.539  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.421  -3.890   0.104  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.678  -2.912  -0.670  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.214  -2.138  -0.057  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.100  -4.594  -3.611  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.356  -5.373  -2.040  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.617  -4.340  -2.736  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.627  -2.993   2.576  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.072  -3.336   1.542  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.185  -1.455   1.463  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.705  -0.633   2.906  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.373   2.725   0.453  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.498   2.779   1.834  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.866   3.431   2.023  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.098   2.209   2.804  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.210   1.131   5.492  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.045   1.438   6.065  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.859   2.203   4.488  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.661   0.611   4.656  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.846  -0.104   4.605  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.605  -0.514   2.299  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    1   45    3                                                  
CONECT    3    4    2   49   50                                             
CONECT    4    5    3   51   52                                             
CONECT    5    4    6   12   53                                             
CONECT    6    5    7                                                       
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   54                                             
CONECT   10    9   55   56   57                                             
CONECT   11    9   58   59   60                                             
CONECT   12   13   14   31    5                                             
CONECT   13   12   61   62   63                                             
CONECT   14   19   12   15   64                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   65   66   67                                             
CONECT   18   16                                                            
CONECT   19   14   20   68   69                                             
CONECT   20   28   19   21   70                                             
CONECT   21   22   20                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25   71   72                                             
CONECT   25   24   26   27   73                                             
CONECT   26   25   74   75   76                                             
CONECT   27   25   77   78   79                                             
CONECT   28   29   20   31   30                                             
CONECT   29   28   30   80   81                                             
CONECT   30   29   28                                                       
CONECT   31   28   12   82   32                                             
CONECT   32   37   33   31   83                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   84   85   86                                             
CONECT   36   34                                                            
CONECT   37   32   39   44   38                                             
CONECT   38   37   87                                                       
CONECT   39   37   41   40   88                                             
CONECT   40   39   89   90   91                                             
CONECT   41   39   43   42                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   37   45   43   92                                             
CONECT   45   44    2   46   93                                             
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

RDKit          3D

93 96  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₇ClO₁₂

Average Mass

671.1800 Da

Monoisotopic Mass

670.27560 Da

IUPAC Name

(1'S,2R,2'S,3'S,4'R,7'R,8'S,12'S,13'S,14'S,16'R)-2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-16'-yl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]12[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(OC3([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H47ClO12/c1-15(2)12-24(37)44-23-13-22(42-19(7)35)31(9)21(45-29(38)16(3)4)11-10-17(5)25(34)27-33(40,18(6)30(39)46-27)28(43-20(8)36)26(31)32(23)14-41-32/h15-16,18,21-23,25-28,40H,5,10-14H2,1-4,6-9H3/t18-,21-,22-,23+,25-,26+,27-,28-,31-,32+,33+/m0/s1

InChI Key

IJQCSFBIIWHBTP-MNBMMPPUSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Junceella juncea	JEOL database	Lin, Y.-C., et al, Chem. Pharm. Bull. 53, 128 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Briarane diterpenoid
Pentacarboxylic acid or derivatives
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Oxirane
Ether
Organochloride
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.52	ALOGPS
logP	3.39	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	164.26 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	159.81 m³·mol⁻¹	ChemAxon
Polarizability	68.47 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

10480745

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12148654

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lin, Y.-C., et al. (2005). Lin, Y.-C., et al, Chem. Pharm. Bull. 53, 128 (2005). Chem. Pharm. Bull..

Showing NP-Card for juncenolide F (NP0027892)

MOL for NP0027892 (juncenolide F)

3D MOL for NP0027892 (juncenolide F)

3D SDF for NP0027892 (juncenolide F)

3D-SDF for NP0027892 (juncenolide F)

PDB for NP0027892 (juncenolide F)

3D PDB for NP0027892 (juncenolide F)

SMILES for NP0027892 (juncenolide F)

INCHI for NP0027892 (juncenolide F)

Structure for NP0027892 (juncenolide F)

3D Structure for NP0027892 (juncenolide F)