NP-MRD: Showing NP-Card for 29-hydroxystelliferin E (NP0025547)

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Record Information

Version

1.0

Created at

2021-06-19 17:38:32 UTC

Updated at

2021-06-29 23:50:34 UTC

NP-MRD ID

NP0025547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

29-hydroxystelliferin E

Provided By

JEOL Database JEOL Logo

Description

29-hydroxystelliferin E is found in Jaspis species. It was first documented in 2001 (Meragelman, K. M., et al.). Based on a literature review very few articles have been published on CHEMBL504332.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119383D          

 90 92  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119383D          

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M  END
> <DATABASE_ID>
NP0025547

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O6/c1-21(2)13-14-27(39-24(5)36)22(3)11-10-12-23(4)31-26(38)19-29-32(7)18-16-30(40-25(6)37)34(9,20-35)28(32)15-17-33(29,31)8/h10-13,27-30,35H,14-20H2,1-9H3/b12-10+,22-11+,31-23+/t27-,28+,29-,30-,32-,33-,34+/m0/s1

> <INCHI_KEY>
ZFNWQRALNVEBDQ-JVSWWXGHSA-N

> <FORMULA>
C34H50O6

> <MOLECULAR_WEIGHT>
554.768

> <EXACT_MASS>
554.36073933

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.6837906922699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6E,8E)-10-[(3Z,3aS,5aR,6S,7S,9aR,9bS)-7-(acetyloxy)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,6,8-trien-5-yl acetate

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
5.408353634999999

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.77655640508785

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.028969234398247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.786125447152034

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
160.77819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6E,8E)-10-[(3Z,3aS,5aR,6S,7S,9aR,9bS)-7-(acetyloxy)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-octahydrocyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,6,8-trien-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 92  0  0  0  0  0  0  0  0999 V2000
   -4.8261   -6.8251   -5.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -6.7544   -4.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -7.6347   -3.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -5.5808   -4.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -5.3613   -3.6990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5894   -6.0860   -4.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -6.0915   -3.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -5.4273   -3.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -5.5637   -2.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -4.4982   -4.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -3.8464   -3.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -3.0773   -4.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -3.2950   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -1.8896   -2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501   -1.4525   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -0.0570   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    0.9292   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    0.3260    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -0.6054    2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -1.8164    2.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    0.1687    3.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    1.4943    2.8637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6293    1.7431    1.5197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8797    2.0623    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    2.8831    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    3.9100    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    4.0390    3.0696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5555    5.3551    3.9081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1836    6.5762    3.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    5.6553    4.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626    5.4725    3.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    5.2991    5.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7233    6.3917    5.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685    6.8760    6.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    8.0035    7.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    6.4624    6.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    3.9794    5.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    2.7287    4.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    2.6930    3.8698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8605    2.4699    4.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -7.7630   -5.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042   -6.7995   -6.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029   -5.9943   -5.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -5.7681   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -5.6861   -5.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -7.1339   -4.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -6.7273   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -6.2434   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033   -4.5888   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   -5.9545   -3.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -3.5015   -4.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -4.3798   -5.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -4.8699   -5.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -3.5590   -5.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -3.0294   -5.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -2.0534   -4.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -3.9601   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -1.1858   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -2.2113   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    1.8667   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    1.1543   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    0.5362   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -0.3201    4.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    0.2444    3.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    1.2738    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.2870    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    3.0054    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    2.1275    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    3.4428    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    2.4693    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488    3.5961    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    4.8627    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    4.1281    2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    6.4327    2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    7.4969    3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    6.7556    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355    6.6967    4.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249    5.0451    5.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    5.7184    3.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7474    7.6438    8.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    8.8102    6.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    8.3911    8.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3665    3.9352    6.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0050    3.0697    5.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    2.6688    3.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 28 30  1  1
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 39 38  1  0
 15 14  2  0
 32 33  1  0
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 39 27  1  0
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  5  6  1  0
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 37 32  1  0
  7  8  2  3
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  8 10  1  0
 37 38  1  0
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 32 28  1  0
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 35 83  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      -4.826  -6.825  -5.232  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.632  -6.754  -4.331  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.307  -7.635  -3.548  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.975  -5.581  -4.526  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.811  -5.361  -3.699  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.589  -6.086  -4.310  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.615  -6.091  -3.403  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.777  -5.427  -3.556  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.875  -5.564  -2.533  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.106  -4.498  -4.691  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.618  -3.846  -3.588  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.704  -3.077  -4.882  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.393  -3.295  -2.376  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.213  -1.890  -2.069  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.950  -1.452  -0.824  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.761  -0.057  -0.402  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.593   0.929  -1.537  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.701   0.326   0.899  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.703  -0.605   2.109  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.545  -1.816   2.088  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.838   0.169   3.393  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.365   1.494   2.864  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.629   1.743   1.520  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.880   2.062   1.640  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.405   2.883   0.793  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.110   3.910   1.720  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.388   4.039   3.070  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.556   5.355   3.908  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.184   6.576   3.014  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.968   5.655   4.458  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.963   5.473   3.462  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.494   5.299   5.062  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.723   6.392   5.979  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.369   6.876   6.633  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.037   8.004   7.532  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.513   6.462   6.516  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.490   3.979   5.851  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.400   2.729   4.965  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.489   2.693   3.870  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.861   2.470   4.568  0.00  0.00           C+0
HETATM   41  H   UNK     0      -5.360  -7.763  -5.054  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.504  -6.800  -6.276  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.503  -5.994  -5.017  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.011  -5.768  -2.698  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.363  -5.686  -5.303  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.852  -7.134  -4.506  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.495  -6.727  -2.525  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.604  -6.243  -1.719  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.103  -4.589  -2.090  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.784  -5.955  -3.003  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.342  -3.502  -4.303  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.293  -4.380  -5.409  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.978  -4.870  -5.240  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.108  -3.559  -5.663  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.742  -3.029  -5.226  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.331  -2.053  -4.805  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.338  -3.960  -1.512  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.318  -1.186  -2.885  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.888  -2.211  -0.049  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.132   1.867  -1.226  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.559   1.154  -2.002  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.085   0.536  -2.304  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.555  -0.320   4.057  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.142   0.244   3.872  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.406   1.274   2.557  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.427   1.287   2.189  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.098   3.005   2.139  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.341   2.127   0.647  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.715   3.443   0.150  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.176   2.469   0.132  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.149   3.596   1.870  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.156   4.863   1.185  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.338   4.128   2.774  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.214   6.433   2.524  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.115   7.497   3.605  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.930   6.756   2.233  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.035   6.697   4.797  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.225   5.045   5.323  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.816   5.718   3.859  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.499   5.415   4.602  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.747   7.644   8.280  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.476   8.810   6.940  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.847   8.391   8.048  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.363   3.975   6.542  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.367   3.935   6.506  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.595   2.699   4.504  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.471   1.843   5.608  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.959   1.431   4.907  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.005   3.070   5.464  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.698   2.669   3.892  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   11    6    4   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    6    8   47                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   48   49   50                                             
CONECT   10    8   51   52   53                                             
CONECT   11   13    5   12                                                  
CONECT   12   11   54   55   56                                             
CONECT   13   14   11   57                                                  
CONECT   14   15   13   58                                                  
CONECT   15   16   14   59                                                  
CONECT   16   17   15   18                                                  
CONECT   17   16   60   61   62                                             
CONECT   18   23   19   16                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   63   64                                             
CONECT   22   23   39   65   21                                             
CONECT   23   22   24   18   25                                             
CONECT   24   23   66   67   68                                             
CONECT   25   26   23   69   70                                             
CONECT   26   27   25   71   72                                             
CONECT   27   39   73   26   28                                             
CONECT   28   30   29   32   27                                             
CONECT   29   28   74   75   76                                             
CONECT   30   28   31   77   78                                             
CONECT   31   30   79                                                       
CONECT   32   33   37   28   80                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   81   82   83                                             
CONECT   36   34                                                            
CONECT   37   32   38   84   85                                             
CONECT   38   39   37   86   87                                             
CONECT   39   38   27   40   22                                             
CONECT   40   39   88   89   90                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  184    0
END

RDKit          3D

90 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₀O₆

Average Mass

554.7680 Da

Monoisotopic Mass

554.36074 Da

IUPAC Name

(5S,6E,8E)-10-[(3Z,3aS,5aR,6S,7S,9aR,9bS)-7-(acetyloxy)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,6,8-trien-5-yl acetate

Traditional Name

(5S,6E,8E)-10-[(3Z,3aS,5aR,6S,7S,9aR,9bS)-7-(acetyloxy)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-octahydrocyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,6,8-trien-5-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C(=O)\C(=C(/C(/[H])=C(\[H])/C(/[H])=C(\C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H]

InChI Identifier

InChI=1S/C34H50O6/c1-21(2)13-14-27(39-24(5)36)22(3)11-10-12-23(4)31-26(38)19-29-32(7)18-16-30(40-25(6)37)34(9,20-35)28(32)15-17-33(29,31)8/h10-13,27-30,35H,14-20H2,1-9H3/b12-10+,22-11+,31-23+/t27-,28+,29-,30-,32-,33-,34+/m0/s1

InChI Key

ZFNWQRALNVEBDQ-JVSWWXGHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Jaspis sp.	JEOL database	Meragelman, K. M., et al, J. Nat. Prod. 64, 389 (2001)

Chemical Taxonomy

Classification

Not classified

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	6.63	ALOGPS
logP	5.41	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	15.03	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	160.78 m³·mol⁻¹	ChemAxon
Polarizability	65.68 Å³	ChemAxon
Number of Rings	3	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

8849648

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10674298

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Meragelman, K. M., et al. (2001). Meragelman, K. M., et al, J. Nat. Prod. 64, 389 (2001). J. Nat. Prod..

Showing NP-Card for 29-hydroxystelliferin E (NP0025547)

MOL for NP0025547 (29-hydroxystelliferin E)

3D MOL for NP0025547 (29-hydroxystelliferin E)

3D SDF for NP0025547 (29-hydroxystelliferin E)

3D-SDF for NP0025547 (29-hydroxystelliferin E)

PDB for NP0025547 (29-hydroxystelliferin E)

3D PDB for NP0025547 (29-hydroxystelliferin E)

SMILES for NP0025547 (29-hydroxystelliferin E)

INCHI for NP0025547 (29-hydroxystelliferin E)

Structure for NP0025547 (29-hydroxystelliferin E)

3D Structure for NP0025547 (29-hydroxystelliferin E)