NP-MRD: Showing NP-Card for frajunolide G (NP0037892)

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Record Information

Version

2.0

Created at

2021-06-20 20:42:44 UTC

Updated at

2021-06-30 00:10:22 UTC

NP-MRD ID

NP0037892

Secondary Accession Numbers

None

Natural Product Identification

Common Name

frajunolide G

Provided By

JEOL Database JEOL Logo

Description

FRAJUNOLIDE G belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. frajunolide G is found in Junceella fragilis. frajunolide G was first documented in 2008 (Liaw, C.-C., et al.). Based on a literature review very few articles have been published on FRAJUNOLIDE G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122423D          

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M  END

     RDKit          3D

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   -1.2030    3.1963   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    4.0416   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796    1.6583   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    3.3063   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    3.1395    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525    4.0998   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.3339   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1227    0.7858    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    1.3728    5.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    2.9535    4.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308    2.1709    5.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -2.6165    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -0.7916    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912   -2.1325   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -1.1114   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0799   -2.8330   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856   -1.1256    3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -3.1455    4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  5  1  0
 30 31  1  0
  5  4  1  0
  5  6  1  0
 26 29  1  0
 37 38  1  0
  4  3  2  0
 35 36  1  6
  3  2  1  0
 29 74  1  6
 43 42  1  0
 19 20  1  0
 42 35  1  0
  6  7  1  0
 17 19  1  0
  7  9  1  0
  2 43  1  0
  7  8  2  0
 24 25  1  0
 31 32  1  0
 32 34  2  0
 24 19  1  0
 32 33  1  0
 35 37  1  0
 20 21  1  0
 37 39  1  0
 21 22  1  0
 39 41  1  0
 21 23  2  0
 43 44  1  0
 25 26  1  0
 26 28  1  6
 27 28  1  0
 39 40  2  0
  9 10  1  0
 35 30  1  0
 10 11  1  0
  2  1  2  0
 11 13  1  0
 30 29  1  0
 13 14  1  0
 26 27  1  0
 14 15  1  0
 29 17  1  0
 14 16  1  0
 17 18  1  1
 11 12  2  0
 42 41  1  0
 43 85  1  1
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 19 64  1  1
 30 75  1  6
  5 49  1  6
  4 48  1  0
  3 47  1  0
 42 84  1  1
 37 80  1  6
  1 45  1  0
  1 46  1  0
 27 72  1  0
 27 73  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 36 79  1  0
  9 50  1  0
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 33 76  1  0
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 33 78  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  6
 15 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
M  END


  Mrv1652306202122423D          

 85 88  0  0  0  0            999 V2000
   -0.3352   -2.5839    2.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -2.0421    3.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.7175    3.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503    0.4270    3.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    0.6464    1.5450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5241    1.1654    1.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    0.3857    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.6868    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    1.0708    1.2892 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9685    0.2101    1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427   -0.7818    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -0.8956    2.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -1.7317    1.4751 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7499   -2.6561    0.3474 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7043   -3.6568    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -3.4036   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    1.6992    0.7740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8598    3.0087    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    2.0835   -0.5660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7344    0.8790   -1.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    0.8039   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -0.4872   -2.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    1.6671   -2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    3.0559   -1.4745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1409    2.5426   -1.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8684    2.1853   -0.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9213    3.1360    0.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2694    1.9701   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    1.1184    0.3480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1164    0.4666    1.4271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8806    1.0532    2.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647    1.2770    3.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    1.9902    4.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1053    0.9227    3.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829   -1.1358    1.4217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1751   -1.6389    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -1.5579    0.9051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6549   -1.9282   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9776   -2.6966    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8708   -3.4980    1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514   -2.6805    2.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871   -1.8347    2.8049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8433   -2.7321    3.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8814   -4.2075    2.0361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -2.0478    2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -3.5810    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -0.6760    4.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    1.3220    3.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -0.2982    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    1.9145    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418    1.4585    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565   -2.3097    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869   -1.1309    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   -2.0548   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -4.3170    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -3.1455    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -4.2828    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181   -4.0531   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391   -4.0271    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781   -2.7008   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    2.8632    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    3.7879    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    3.4274    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    2.5654   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -0.4748   -3.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.3260   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -0.6096   -3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    3.1963   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    4.0416   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796    1.6583   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    3.3063   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    3.1395    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525    4.0998   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.3339   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1227    0.7858    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    1.3728    5.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    2.9535    4.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308    2.1709    5.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -2.6165    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -0.7916    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912   -2.1325   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -1.1114   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0799   -2.8330   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856   -1.1256    3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -3.1455    4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  5  1  0  0  0  0
 30 31  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 26 29  1  0  0  0  0
 37 38  1  0  0  0  0
  4  3  2  0  0  0  0
 35 36  1  6  0  0  0
  3  2  1  0  0  0  0
 29 74  1  6  0  0  0
 43 42  1  0  0  0  0
 19 20  1  0  0  0  0
 42 35  1  0  0  0  0
  6  7  1  0  0  0  0
 17 19  1  0  0  0  0
  7  9  1  0  0  0  0
  2 43  1  0  0  0  0
  7  8  2  0  0  0  0
 24 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  2  0  0  0  0
 24 19  1  0  0  0  0
 32 33  1  0  0  0  0
 35 37  1  0  0  0  0
 20 21  1  0  0  0  0
 37 39  1  0  0  0  0
 21 22  1  0  0  0  0
 39 41  1  0  0  0  0
 21 23  2  0  0  0  0
 43 44  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  6  0  0  0
 27 28  1  0  0  0  0
 39 40  2  0  0  0  0
  9 10  1  0  0  0  0
 35 30  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  2  0  0  0  0
 11 13  1  0  0  0  0
 30 29  1  0  0  0  0
 13 14  1  0  0  0  0
 26 27  1  0  0  0  0
 14 15  1  0  0  0  0
 29 17  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  1  0  0  0
 11 12  2  0  0  0  0
 42 41  1  0  0  0  0
 43 85  1  1  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 19 64  1  1  0  0  0
 30 75  1  6  0  0  0
  5 49  1  6  0  0  0
  4 48  1  0  0  0  0
  3 47  1  0  0  0  0
 42 84  1  1  0  0  0
 37 80  1  6  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 36 79  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  6  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037892

> <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])=C([H])/[C@]([H])(OC(=O)C([H])([H])OC(=O)C([H])([H])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])([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/C31H41ClO12/c1-15(2)12-22(35)39-13-23(36)43-20-9-8-16(3)24(32)26-31(38,17(4)28(37)44-26)27(42-19(6)34)25-29(20,7)21(41-18(5)33)10-11-30(25)14-40-30/h8-9,15,17,20-21,24-27,38H,3,10-14H2,1-2,4-7H3/b9-8-/t17-,20-,21-,24-,25+,26-,27-,29-,30-,31-/m0/s1

> <INCHI_KEY>
CFWWBCJAJBSZLG-IYFUYUDPSA-N

> <FORMULA>
C31H41ClO12

> <MOLECULAR_WEIGHT>
641.11

> <EXACT_MASS>
640.2286545

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.72541750180441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1'S,2R,2'S,3'R,4'R,7'R,8'S,10'Z,12'S,13'R,14'S)-2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecan]-10'-en-12'-yloxy]-2-oxoethyl 3-methylbutanoate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.2697518816666653

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.367669832065836

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9501812154544043

> <JCHEM_POLAR_SURFACE_AREA>
164.26

> <JCHEM_REFRACTIVITY>
151.9589

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1'S,2R,2'S,3'R,4'R,7'R,8'S,10'Z,12'S,13'R,14'S)-2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecan]-10'-en-12'-yloxy]-2-oxoethyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
   -0.3352   -2.5839    2.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -2.0421    3.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.7175    3.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503    0.4270    3.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    0.6464    1.5450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5241    1.1654    1.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6549   -1.9282   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8433   -2.7321    3.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8814   -4.2075    2.0361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1080    1.3220    3.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -0.2982    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3828   -4.3170    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -3.1455    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -4.2828    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181   -4.0531   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391   -4.0271    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781   -2.7008   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    2.8632    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    3.7879    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    3.4274    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    2.5654   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -0.4748   -3.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.3260   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -0.6096   -3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8123    4.0416   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6849    3.3063   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    3.1395    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525    4.0998   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.3339   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1227    0.7858    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    1.3728    5.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    2.9535    4.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308    2.1709    5.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -2.6165    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -0.7916    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912   -2.1325   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -1.1114   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0799   -2.8330   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856   -1.1256    3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -3.1455    4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
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 16 60  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      -0.335  -2.584   2.618  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.483  -2.042   3.066  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.430  -0.718   3.653  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.150   0.427   3.009  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.834   0.646   1.545  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.524   1.165   1.594  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.520   0.386   1.083  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.365  -0.687   0.513  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.864   1.071   1.289  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.969   0.210   1.004  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.143  -0.782   1.921  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.508  -0.896   2.961  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.225  -1.732   1.475  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.750  -2.656   0.347  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.704  -3.657   0.845  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.941  -3.404  -0.254  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.739   1.699   0.774  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.860   3.009   1.604  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.976   2.083  -0.566  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.734   0.879  -1.330  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.441   0.804  -2.012  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.516  -0.487  -2.767  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.308   1.667  -2.021  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.746   3.056  -1.474  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.141   2.543  -1.796  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.868   2.185  -0.529  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.921   3.136   0.009  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.269   1.970  -0.753  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.164   1.118   0.348  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.116   0.467   1.427  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.881   1.053   2.723  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.965   1.277   3.518  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.550   1.990   4.768  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.105   0.923   3.265  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.183  -1.136   1.422  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.175  -1.639   0.534  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.582  -1.558   0.905  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.655  -1.928  -0.569  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.978  -2.697   1.792  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.871  -3.498   1.572  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.251  -2.680   2.936  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.087  -1.835   2.805  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.843  -2.732   3.099  0.00  0.00           C+0
HETATM   44 Cl   UNK     0      -2.881  -4.207   2.036  0.00  0.00          Cl+0
HETATM   45  H   UNK     0       0.610  -2.048   2.669  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.271  -3.581   2.196  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.641  -0.676   4.722  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.108   1.322   3.628  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.870  -0.298   0.995  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.920   1.915   0.594  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.942   1.458   2.311  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.556  -2.310   2.346  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.087  -1.131   1.159  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.290  -2.055  -0.447  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.383  -4.317   0.032  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.814  -3.146   1.224  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.104  -4.283   1.650  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.618  -4.053  -1.075  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.439  -4.027   0.496  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.678  -2.701  -0.656  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.355   2.863   2.565  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.426   3.788   1.088  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.869   3.427   1.816  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.025   2.565  -0.307  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.203  -0.475  -3.589  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.316  -1.326  -2.095  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.524  -0.610  -3.175  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.203   3.196  -2.417  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.812   4.042  -1.001  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.080   1.658  -2.442  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.685   3.306  -2.365  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.157   3.139   1.065  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.053   4.100  -0.469  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.967   0.334  -0.390  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.123   0.786   1.159  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.845   1.373   5.330  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.101   2.954   4.513  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.431   2.171   5.391  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.197  -2.616   0.514  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.338  -0.792   1.115  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.691  -2.132  -0.861  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.286  -1.111  -1.198  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.080  -2.833  -0.794  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.186  -1.126   3.627  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.976  -3.146   4.107  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2    3   43    1                                                  
CONECT    3    4    2   47                                                  
CONECT    4    5    3   48                                                  
CONECT    5   17    4    6   49                                             
CONECT    6    5    7                                                       
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   50   51                                             
CONECT   10    9   11                                                       
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14   52   53                                             
CONECT   14   13   15   16   54                                             
CONECT   15   14   55   56   57                                             
CONECT   16   14   58   59   60                                             
CONECT   17    5   19   29   18                                             
CONECT   18   17   61   62   63                                             
CONECT   19   20   17   24   64                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   65   66   67                                             
CONECT   23   21                                                            
CONECT   24   25   19   68   69                                             
CONECT   25   24   26   70   71                                             
CONECT   26   29   25   28   27                                             
CONECT   27   28   26   72   73                                             
CONECT   28   26   27                                                       
CONECT   29   26   74   30   17                                             
CONECT   30   31   35   29   75                                             
CONECT   31   30   32                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32   76   77   78                                             
CONECT   34   32                                                            
CONECT   35   36   42   37   30                                             
CONECT   36   35   79                                                       
CONECT   37   38   35   39   80                                             
CONECT   38   37   81   82   83                                             
CONECT   39   37   41   40                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   43   35   41   84                                             
CONECT   43   42    2   44   85                                             
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
   -0.3352   -2.5839    2.6175 C   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

C₃₁H₄₁ClO₁₂

Average Mass

641.1100 Da

Monoisotopic Mass

640.22865 Da

IUPAC Name

2-[(1'S,2R,2'S,3'R,4'R,7'R,8'S,10'Z,12'S,13'R,14'S)-2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecan]-10'-en-12'-yloxy]-2-oxoethyl 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])=C([H])/[C@]([H])(OC(=O)C([H])([H])OC(=O)C([H])([H])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])([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/C31H41ClO12/c1-15(2)12-22(35)39-13-23(36)43-20-9-8-16(3)24(32)26-31(38,17(4)28(37)44-26)27(42-19(6)34)25-29(20,7)21(41-18(5)33)10-11-30(25)14-40-30/h8-9,15,17,20-21,24-27,38H,3,10-14H2,1-2,4-7H3/b9-8-/t17-,20-,21-,24-,25+,26-,27-,29-,30-,31-/m0/s1

InChI Key

CFWWBCJAJBSZLG-IYFUYUDPSA-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 fragilis	JEOL database	Liaw, C.-C., et al, J. Nat. Prod., 71, 1551 (2008)

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	3.19	ALOGPS
logP	2.27	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-4	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	151.96 m³·mol⁻¹	ChemAxon
Polarizability	62.73 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

24688464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44587221

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liaw, C.-C., et al. (2008). Liaw, C.-C., et al, J. Nat. Prod., 71, 1551 (2008). J. Nat. Prod..

Showing NP-Card for frajunolide G (NP0037892)

MOL for NP0037892 (frajunolide G)

3D MOL for NP0037892 (frajunolide G)

3D SDF for NP0037892 (frajunolide G)

3D-SDF for NP0037892 (frajunolide G)

PDB for NP0037892 (frajunolide G)

3D PDB for NP0037892 (frajunolide G)

SMILES for NP0037892 (frajunolide G)

INCHI for NP0037892 (frajunolide G)

Structure for NP0037892 (frajunolide G)

3D Structure for NP0037892 (frajunolide G)