NP-MRD: Showing NP-Card for junceelloside F (NP0043357)

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Record Information

Version

1.0

Created at

2021-06-21 00:47:14 UTC

Updated at

2021-06-30 00:18:59 UTC

NP-MRD ID

NP0043357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

junceelloside F

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2333554 belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. junceelloside F is found in Dichotella gemmacea. It was first documented in 2013 (Jiang, M., et al.). Based on a literature review very few articles have been published on CHEMBL2333554.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102473D          

 96100  0  0  0  0            999 V2000
   -4.9360    3.1105    5.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326    2.5966    6.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8700    1.2493    6.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893    0.4943    7.7241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7905    0.9681    8.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2755    0.5935    8.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102473D          

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  9 54  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 88  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043357

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12C(=C([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])C([H])([H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]13[H])C([H])([H])[C@@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O8/c1-20(7-6-14-32(3,4)42-21(2)36)25-10-11-26-24-9-8-22-17-23(41-31-30(39)29(38)28(37)18-40-31)12-16-34(22,19-35)27(24)13-15-33(25,26)5/h6-8,20,23-31,35,37-39H,9-19H2,1-5H3/b7-6+/t20-,23+,24+,25-,26+,27+,28-,29-,30+,31+,33-,34-/m1/s1

> <INCHI_KEY>
WFYSDTSDBPOPLJ-ATIICPTDSA-N

> <FORMULA>
C34H54O8

> <MOLECULAR_WEIGHT>
590.798

> <EXACT_MASS>
590.381868699

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.21397026454841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6R)-6-[(1S,2S,5S,10S,11S,14R,15R)-2-(hydroxymethyl)-15-methyl-5-{[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylhept-4-en-2-yl acetate

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.299706239

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.40322662231748

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2462784265612

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9935743090778891

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
160.94620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6R)-6-[(1S,2S,5S,10S,11S,14R,15R)-2-(hydroxymethyl)-15-methyl-5-{[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylhept-4-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
   -4.9360    3.1105    5.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326    2.5966    6.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    3.3101    7.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    1.2493    6.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893    0.4943    7.7241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7905    0.9681    8.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2755    0.5935    8.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -0.9921    7.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -1.2812    6.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -1.6506    5.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -1.9236    4.7566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7984   -3.3896    4.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -0.9313    3.5893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6318    0.5517    4.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869    1.3494    3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    0.3615    2.0650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9201    0.6708    1.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658    2.0363    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    2.2500   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    1.2834   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    1.6223   -2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.7161   -3.5543 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2642    1.0552   -4.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    0.5654   -5.8079 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4658   -0.7881   -5.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675   -0.9970   -5.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -0.1346   -6.6559 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6078   -0.5687   -8.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329    1.3332   -6.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0391    2.0858   -7.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    1.4899   -6.7719 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4836    2.8739   -6.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.7544   -3.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -1.0621   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.1942   -0.7622 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7124   -0.5340   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676   -1.9341    0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.4501    0.1429 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0365   -1.8656    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -2.0768    1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -1.0006    2.7957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9614   -1.1305    3.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910    2.5315    4.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645    4.1534    5.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    3.0534    4.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    1.0975    8.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    0.2611    9.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    1.9385    9.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3565   -0.0773    9.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0644    0.3379    7.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    1.6069    8.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610   -1.2945    6.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574   -1.6366    8.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -1.1838    7.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -1.7514    4.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -1.7864    5.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -4.0474    5.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -3.7133    4.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -3.5610    3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.0613    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    0.9381    3.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    0.6598    5.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    1.6814    3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    2.2416    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    0.3331    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.7205    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    2.1606    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    2.8298    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    3.2750   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    1.5636   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    2.6656   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.9429   -4.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    0.6345   -6.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995   -0.8055   -4.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578   -2.0574   -5.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996   -0.2556   -6.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    0.1422   -8.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    1.7491   -5.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675    2.9416   -7.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    1.2502   -7.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    2.9825   -5.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -1.0170   -2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.3991   -3.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -2.1300   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -0.9067   -2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.1507    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -0.0853   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -2.0552    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -0.3814   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -2.6201   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -2.0777    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -3.0792    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -2.0641    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -0.4215    4.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -0.9604    3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -2.1347    4.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0
 33 22  1  0
 41 16  1  0
 27 29  1  0
 29 31  1  0
 31 24  1  0
 24 25  1  0
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 15 14  1  0
 14 13  1  0
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 13 11  1  0
 21 20  1  0
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 11 12  1  0
 35 20  1  0
 10  9  2  0
 25 26  1  0
  9  8  1  0
 26 27  1  0
  8  5  1  0
  5  6  1  0
 31 32  1  0
  5  7  1  0
 35 38  1  0
  5  4  1  6
 20 19  2  0
  4  2  1  0
 19 18  1  0
  2  1  1  0
 18 17  1  0
  2  3  2  0
 38 17  1  0
 35 36  1  1
 22 23  1  0
 29 30  1  0
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 24 23  1  0
 41 42  1  1
 38 39  1  0
 16 65  1  6
 17 16  1  0
 13 60  1  6
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 27 28  1  0
 28 77  1  0
 27 76  1  1
 24 73  1  6
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 26 75  1  0
 31 80  1  6
 32 81  1  0
 29 78  1  1
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 33 82  1  0
 33 83  1  0
 22 72  1  6
 21 70  1  0
 21 71  1  0
 34 84  1  0
 34 85  1  0
 19 69  1  0
 18 67  1  0
 18 68  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 15 63  1  0
 15 64  1  0
 14 61  1  0
 14 62  1  0
 11 56  1  1
 10 55  1  0
 12 57  1  0
 12 58  1  0
 12 59  1  0
  9 54  1  0
  8 52  1  0
  8 53  1  0
  6 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.936   3.111   5.070  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.033   2.597   6.474  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.213   3.310   7.449  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.870   1.249   6.480  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.889   0.494   7.724  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.791   0.968   8.687  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.276   0.594   8.381  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.664  -0.992   7.319  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.326  -1.281   6.683  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.171  -1.651   5.401  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.825  -1.924   4.757  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.798  -3.390   4.322  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.584  -0.931   3.589  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.632   0.552   4.068  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.687   1.349   3.160  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.312   0.362   2.065  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.920   0.671   1.205  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.766   2.036   0.517  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.716   2.250  -0.618  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.453   1.283  -1.193  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.395   1.622  -2.329  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.216   0.716  -3.554  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.264   1.055  -4.474  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.056   0.565  -5.808  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.466  -0.788  -5.956  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.867  -0.997  -5.744  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.742  -0.135  -6.656  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.608  -0.569  -8.017  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.333   1.333  -6.561  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.039   2.086  -7.565  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.825   1.490  -6.772  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.484   2.874  -6.562  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.269  -0.754  -3.135  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.238  -1.062  -2.049  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.386  -0.194  -0.762  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.712  -0.534  -0.010  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.968  -1.934   0.042  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.109  -0.450   0.143  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.036  -1.866   0.769  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.172  -2.077   1.698  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.244  -1.001   2.796  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.961  -1.131   3.757  0.00  0.00           C+0
HETATM   43  H   UNK     0      -5.591   2.531   4.413  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.264   4.153   5.043  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.901   3.053   4.727  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.834   1.097   8.168  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.654   0.261   9.512  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.032   1.938   9.132  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.356  -0.077   9.244  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.064   0.338   7.665  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.491   1.607   8.733  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.461  -1.295   6.626  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.757  -1.637   8.203  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.451  -1.184   7.321  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.047  -1.751   4.762  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.041  -1.786   5.512  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.156  -4.047   5.124  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.782  -3.713   4.087  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.429  -3.561   3.443  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.406  -1.061   2.868  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.655   0.938   3.997  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.312   0.660   5.111  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.194   1.681   3.721  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.180   2.242   2.760  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.173   0.333   1.376  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.807   0.721   1.846  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.253   2.161   0.129  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.921   2.830   1.258  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.788   3.275  -0.978  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.433   1.564  -1.975  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.272   2.666  -2.649  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.243   0.943  -4.011  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.990   0.635  -6.053  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.099  -0.806  -4.691  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.058  -2.057  -5.940  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.800  -0.256  -6.397  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.020   0.142  -8.549  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.628   1.749  -5.591  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.567   2.942  -7.624  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.571   1.250  -7.811  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.409   2.982  -5.593  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.280  -1.017  -2.800  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.063  -1.399  -3.996  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.297  -2.130  -1.810  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.240  -0.907  -2.482  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.695  -0.151   1.015  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.581  -0.085  -0.502  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.793  -2.055   0.543  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.231  -0.381  -0.521  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.989  -2.620  -0.024  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.941  -2.078   1.344  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.100  -3.079   2.129  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.088  -2.064   1.095  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.909  -0.422   4.590  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.920  -0.960   3.260  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.007  -2.135   4.192  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    8    6    7    4                                             
CONECT    6    5   46   47   48                                             
CONECT    7    5   49   50   51                                             
CONECT    8    9    5   52   53                                             
CONECT    9   10    8   54                                                  
CONECT   10   11    9   55                                                  
CONECT   11   13   10   12   56                                             
CONECT   12   11   57   58   59                                             
CONECT   13   14   41   11   60                                             
CONECT   14   15   13   61   62                                             
CONECT   15   16   14   63   64                                             
CONECT   16   41   15   65   17                                             
CONECT   17   18   38   66   16                                             
CONECT   18   19   17   67   68                                             
CONECT   19   20   18   69                                                  
CONECT   20   21   35   19                                                  
CONECT   21   22   20   70   71                                             
CONECT   22   33   21   23   72                                             
CONECT   23   22   24                                                       
CONECT   24   31   25   23   73                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   74   75                                             
CONECT   27   29   26   28   76                                             
CONECT   28   27   77                                                       
CONECT   29   27   31   30   78                                             
CONECT   30   29   79                                                       
CONECT   31   29   24   32   80                                             
CONECT   32   31   81                                                       
CONECT   33   22   34   82   83                                             
CONECT   34   33   35   84   85                                             
CONECT   35   34   20   38   36                                             
CONECT   36   35   37   86   87                                             
CONECT   37   36   88                                                       
CONECT   38   35   17   39   89                                             
CONECT   39   38   40   90   91                                             
CONECT   40   41   39   92   93                                             
CONECT   41   40   16   13   42                                             
CONECT   42   41   94   95   96                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   24                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  200    0
END

RDKit          3D

96100  0  0  0  0  0  0  0  0999 V2000
   -4.9360    3.1105    5.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326    2.5966    6.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    3.3101    7.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    1.2493    6.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893    0.4943    7.7241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7905    0.9681    8.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2755    0.5935    8.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -0.9921    7.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -1.2812    6.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -1.6506    5.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -1.9236    4.7566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7984   -3.3896    4.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -0.9313    3.5893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6318    0.5517    4.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869    1.3494    3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    0.3615    2.0650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9201    0.6708    1.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7658    2.0363    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    2.2500   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    1.2834   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    1.6223   -2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.7161   -3.5543 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2642    1.0552   -4.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    0.5654   -5.8079 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4658   -0.7881   -5.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675   -0.9970   -5.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -0.1346   -6.6559 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6078   -0.5687   -8.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329    1.3332   -6.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0391    2.0858   -7.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    1.4899   -6.7719 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4836    2.8739   -6.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.7544   -3.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -1.0621   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.1942   -0.7622 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7124   -0.5340   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676   -1.9341    0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.4501    0.1429 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0365   -1.8656    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -2.0768    1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -1.0006    2.7957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9614   -1.1305    3.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910    2.5315    4.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645    4.1534    5.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    3.0534    4.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    1.0975    8.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    0.2611    9.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322    1.9385    9.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3565   -0.0773    9.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0644    0.3379    7.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    1.6069    8.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610   -1.2945    6.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574   -1.6366    8.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -1.1838    7.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -1.7514    4.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -1.7864    5.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -4.0474    5.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -3.7133    4.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -3.5610    3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.0613    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    0.9381    3.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    0.6598    5.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    1.6814    3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    2.2416    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    0.3331    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.7205    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    2.1606    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    2.8298    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    3.2750   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    1.5636   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    2.6656   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.9429   -4.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    0.6345   -6.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995   -0.8055   -4.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578   -2.0574   -5.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996   -0.2556   -6.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    0.1422   -8.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    1.7491   -5.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675    2.9416   -7.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    1.2502   -7.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    2.9825   -5.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -1.0170   -2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.3991   -3.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -2.1300   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -0.9067   -2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.1507    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -0.0853   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -2.0552    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -0.3814   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -2.6201   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -2.0777    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -3.0792    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -2.0641    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -0.4215    4.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201   -0.9604    3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -2.1347    4.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0
 33 22  1  0
 41 16  1  0
 27 29  1  0
 29 31  1  0
 31 24  1  0
 24 25  1  0
 33 34  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 41  1  0
 22 21  1  0
 13 11  1  0
 21 20  1  0
 11 10  1  0
 35 34  1  0
 11 12  1  0
 35 20  1  0
 10  9  2  0
 25 26  1  0
  9  8  1  0
 26 27  1  0
  8  5  1  0
  5  6  1  0
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  5  7  1  0
 35 38  1  0
  5  4  1  6
 20 19  2  0
  4  2  1  0
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  2  1  1  0
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  2  3  2  0
 38 17  1  0
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  9 54  1  0
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  6 47  1  0
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  1 43  1  0
  1 44  1  0
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 42 96  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₄O₈

Average Mass

590.7980 Da

Monoisotopic Mass

590.38187 Da

IUPAC Name

(4E,6R)-6-[(1S,2S,5S,10S,11S,14R,15R)-2-(hydroxymethyl)-15-methyl-5-{[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylhept-4-en-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]12C(=C([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])C([H])([H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]13[H])C([H])([H])[C@@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C34H54O8/c1-20(7-6-14-32(3,4)42-21(2)36)25-10-11-26-24-9-8-22-17-23(41-31-30(39)29(38)28(37)18-40-31)12-16-34(22,19-35)27(24)13-15-33(25,26)5/h6-8,20,23-31,35,37-39H,9-19H2,1-5H3/b7-6+/t20-,23+,24+,25-,26+,27+,28-,29-,30+,31+,33-,34-/m1/s1

InChI Key

WFYSDTSDBPOPLJ-ATIICPTDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Dichotella gemmacea	JEOL database	Jiang, M., et al, J. Nat. Prod. 76, 764 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Cholestane-skeleton
Steroid ester
19-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Primary alcohol
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	3.97	ALOGPS
logP	3.3	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-0.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	160.95 m³·mol⁻¹	ChemAxon
Polarizability	68.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

29417261

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665578

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jiang, M., et al. (2013). Jiang, M., et al, J. Nat. Prod. 76, 764 (2013). J. Nat. Prod..

Showing NP-Card for junceelloside F (NP0043357)

MOL for NP0043357 (junceelloside F)

3D MOL for NP0043357 (junceelloside F)

3D SDF for NP0043357 (junceelloside F)

3D-SDF for NP0043357 (junceelloside F)

PDB for NP0043357 (junceelloside F)

3D PDB for NP0043357 (junceelloside F)

SMILES for NP0043357 (junceelloside F)

INCHI for NP0043357 (junceelloside F)

Structure for NP0043357 (junceelloside F)

3D Structure for NP0043357 (junceelloside F)