NP-MRD: Showing NP-Card for biyoulactone D (NP0041301)

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Record Information

Version

2.0

Created at

2021-06-20 23:14:50 UTC

Updated at

2021-06-30 00:15:44 UTC

NP-MRD ID

NP0041301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

biyoulactone D

Provided By

JEOL Database JEOL Logo

Description

biyoulactone D is found in Hypericum chinense. biyoulactone D was first documented in 2012 (Tanaka. N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101143D          

 74 76  0  0  0  0            999 V2000
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   -4.6001   -0.4246    2.5020 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
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 34 73  1  0
 34 74  1  0
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 27 63  1  0
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  6 43  1  0
  2 38  1  1
  1 35  1  0
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  1 37  1  0
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 32 69  1  0
 32 70  1  0
 32 71  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 33 72  1  0
M  END


  Mrv1652306212101143D          

 74 76  0  0  0  0            999 V2000
   -5.9130   -0.2030    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001   -0.4246    2.5020 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5629   -1.0753    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052   -2.3346    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -0.4678    1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -1.0967    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -2.2500   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -0.2537   -0.0598 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8311   -0.3733    0.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2794   -0.0514   -0.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5353   -0.8052   -1.4678 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0099   -1.4682   -3.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -2.7668   -1.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    0.6031    1.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1558    2.0684    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298    0.5405    2.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    0.1093    1.2583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3704   -1.1505    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3072   -1.3441   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    0.4104   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -1.3402    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
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 33 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(=C(\[H])C(=O)[C@]1(C(=O)[C@@]2(C(=O)O[C@]([H])(C2([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]2(O[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O8/c1-14(2)17(27)10-18(28)26(11-16-15(25(7,33)13-26)8-9-24(16,6)32)20(29)23(5)12-19(22(3,4)31)34-21(23)30/h10,14-16,19,27,31-33H,8-9,11-13H2,1-7H3/b17-10-/t15-,16+,19-,23-,24-,25-,26+/m1/s1

> <INCHI_KEY>
RVUFPBKHGXMUHA-CQJPIPFESA-N

> <FORMULA>
C26H40O8

> <MOLECULAR_WEIGHT>
480.598

> <EXACT_MASS>
480.272318248

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.621786832570855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R)-3-[(3R,3aS,5S,7R,7aR)-3,7-dihydroxy-5-[(2Z)-3-hydroxy-4-methylpent-2-enoyl]-3,7-dimethyl-octahydro-1H-indene-5-carbonyl]-5-(2-hydroxypropan-2-yl)-3-methyloxolan-2-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
2.6517412316666684

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.070166984911893

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.176584637296417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.897679983866622

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
126.44039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-3-[(3R,3aS,5S,7R,7aR)-3,7-dihydroxy-5-[(2Z)-3-hydroxy-4-methylpent-2-enoyl]-3,7-dimethyl-hexahydroindene-5-carbonyl]-5-(2-hydroxypropan-2-yl)-3-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
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   -4.6001   -0.4246    2.5020 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5777   -2.2500   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0010    6.1656   -3.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    4.7972   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    5.8048   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    4.6069   -5.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -2.1206   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -1.3441   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    0.4104   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -1.3402    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -0.3672    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386    1.0179   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -1.5667   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -0.0904   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -1.9291   -3.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -0.4668   -3.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -2.0799   -3.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -3.2267   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    2.2242   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    2.6980    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    2.4599    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    0.7663    2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.8397    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -0.7891    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 34  1  0
  4  2  1  0
 34 31  1  0
  2  1  1  0
 31 25  1  0
  2  3  1  0
 24 25  1  0
  4  5  1  0
 20 21  1  0
  7  8  2  0
 21 12  1  0
  9 10  1  6
 12 10  1  1
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 10 11  2  0
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 16 19  1  6
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  9  7  1  0
 28 29  1  0
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  7  6  1  0
 28 30  1  1
 23  9  1  0
 31 33  1  1
  6  4  2  0
 24 59  1  6
 14 47  1  0
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 34 73  1  0
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 33 72  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      -5.913  -0.203   1.749  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.600  -0.425   2.502  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.835  -1.251   3.768  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.563  -1.075   1.608  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.905  -2.335   1.150  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.407  -0.468   1.288  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.390  -1.097   0.387  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.578  -2.250  -0.008  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.170  -0.254  -0.060  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.717   1.027  -0.751  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.713   2.090  -0.112  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.339   1.027  -2.165  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.253  -0.160  -2.465  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.150   2.317  -2.385  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.107   3.320  -2.854  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.658   4.460  -3.747  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.513   5.295  -4.331  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.615   5.357  -2.958  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.394   3.892  -4.838  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.160   2.518  -3.577  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.290   1.209  -3.228  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.396   0.321  -3.708  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.754  -1.136  -0.946  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.156  -0.556  -1.138  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.831  -0.373   0.221  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.279  -0.051  -0.150  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.535  -0.805  -1.468  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.187  -1.428  -1.881  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.010  -1.468  -3.392  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.161  -2.767  -1.381  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.067   0.603   1.118  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.156   2.068   0.682  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.630   0.541   2.436  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.605   0.109   1.258  0.00  0.00           C+0
HETATM   35  H   UNK     0      -6.370  -1.151   1.442  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.751   0.400   0.848  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.635   0.327   2.380  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.236   0.562   2.820  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.253  -2.237   3.537  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.535  -0.740   4.437  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.898  -1.401   4.317  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.151  -2.696   0.633  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.190   0.525   1.667  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.678  -0.090  -3.474  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.087  -0.206  -1.757  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.730  -1.117  -2.433  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.906   2.160  -3.164  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.685   2.665  -1.495  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.570   3.760  -2.005  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.902   6.115  -4.946  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.113   5.725  -3.543  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.120   4.693  -4.992  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.001   6.166  -3.589  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.491   4.797  -2.613  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.122   5.805  -2.088  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.612   4.607  -5.462  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.853  -2.121  -0.468  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.307  -1.344  -1.919  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.082   0.410  -1.651  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.859  -1.340   0.749  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.976  -0.367   0.634  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.439   1.018  -0.318  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.311  -1.567  -1.328  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.896  -0.090  -2.217  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.055  -1.929  -3.665  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.052  -0.467  -3.832  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.793  -2.080  -3.855  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.403  -3.227  -1.784  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.859   2.224  -0.358  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.525   2.698   1.320  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.171   2.460   0.807  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.574   0.766   2.376  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.051   0.840   1.862  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.624  -0.789   1.896  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3   38                                             
CONECT    3    2   39   40   41                                             
CONECT    4    2    5    6                                                  
CONECT    5    4   42                                                       
CONECT    6    7    4   43                                                  
CONECT    7    8    9    6                                                  
CONECT    8    7                                                            
CONECT    9   34   10    7   23                                             
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   21   10   14   13                                             
CONECT   13   12   44   45   46                                             
CONECT   14   12   15   47   48                                             
CONECT   15   16   14   20   49                                             
CONECT   16   15   17   18   19                                             
CONECT   17   16   50   51   52                                             
CONECT   18   16   53   54   55                                             
CONECT   19   16   56                                                       
CONECT   20   21   15                                                       
CONECT   21   20   12   22                                                  
CONECT   22   21                                                            
CONECT   23   24    9   57   58                                             
CONECT   24   25   23   28   59                                             
CONECT   25   31   24   26   60                                             
CONECT   26   25   27   61   62                                             
CONECT   27   26   28   63   64                                             
CONECT   28   27   24   29   30                                             
CONECT   29   28   65   66   67                                             
CONECT   30   28   68                                                       
CONECT   31   34   25   32   33                                             
CONECT   32   31   69   70   71                                             
CONECT   33   31   72                                                       
CONECT   34    9   31   73   74                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
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   -4.6001   -0.4246    2.5020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8345   -1.2511    3.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -1.0753    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052   -2.3346    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -0.4678    1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -1.0967    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -2.2500   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -0.2537   -0.0598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7168    1.0271   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    2.0898   -0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    1.0269   -2.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2534   -0.1597   -2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    2.3168   -2.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    3.3195   -2.8538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6578    4.4598   -3.7467 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3945    3.8920   -4.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3963    0.3210   -3.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -1.1363   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8311   -0.3733    0.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2794   -0.0514   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -0.8052   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -1.4282   -1.8806 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0099   -1.4682   -3.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -2.7668   -1.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    0.6031    1.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1558    2.0684    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298    0.5405    2.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    0.1093    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3704   -1.1505    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7512    0.4003    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6345    0.3272    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    0.5616    2.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533   -2.2370    3.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5348   -0.7397    4.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -1.4015    4.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509   -2.6961    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901    0.5246    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -0.0896   -3.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -0.2058   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9064    2.1600   -3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    2.6647   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    3.7601   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1131    5.7253   -3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    4.6934   -4.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4911    4.7972   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    5.8048   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    4.6069   -5.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -2.1206   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -1.3441   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    0.4104   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -1.3402    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -0.3672    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386    1.0179   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -1.5667   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -0.0904   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -1.9291   -3.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -0.4668   -3.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -2.0799   -3.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -3.2267   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    2.2242   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    2.6980    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    2.4599    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    0.7663    2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.8397    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -0.7891    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 34  1  0
  4  2  1  0
 34 31  1  0
  2  1  1  0
 31 25  1  0
  2  3  1  0
 24 25  1  0
  4  5  1  0
 20 21  1  0
  7  8  2  0
 21 12  1  0
  9 10  1  6
 12 10  1  1
 24 23  1  0
 10 11  2  0
 12 14  1  0
 21 22  2  0
 15 16  1  0
 25 26  1  0
 16 17  1  0
 26 27  1  0
 16 18  1  0
 27 28  1  0
 16 19  1  6
 28 24  1  0
 12 13  1  0
 14 15  1  0
 31 32  1  0
  9  7  1  0
 28 29  1  0
 15 20  1  0
 25 60  1  1
  7  6  1  0
 28 30  1  1
 23  9  1  0
 31 33  1  1
  6  4  2  0
 24 59  1  6
 14 47  1  0
 14 48  1  0
 15 49  1  1
 23 57  1  0
 23 58  1  0
 34 73  1  0
 34 74  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
  6 43  1  0
  2 38  1  1
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  5 42  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 33 72  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₈

Average Mass

480.5980 Da

Monoisotopic Mass

480.27232 Da

IUPAC Name

(3R,5R)-3-[(3R,3aS,5S,7R,7aR)-3,7-dihydroxy-5-[(2Z)-3-hydroxy-4-methylpent-2-enoyl]-3,7-dimethyl-octahydro-1H-indene-5-carbonyl]-5-(2-hydroxypropan-2-yl)-3-methyloxolan-2-one

Traditional Name

(3R,5R)-3-[(3R,3aS,5S,7R,7aR)-3,7-dihydroxy-5-[(2Z)-3-hydroxy-4-methylpent-2-enoyl]-3,7-dimethyl-hexahydroindene-5-carbonyl]-5-(2-hydroxypropan-2-yl)-3-methyloxolan-2-one

CAS Registry Number

Not Available

SMILES

[H]O\C(=C(\[H])C(=O)[C@]1(C(=O)[C@@]2(C(=O)O[C@]([H])(C2([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]2(O[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H40O8/c1-14(2)17(27)10-18(28)26(11-16-15(25(7,33)13-26)8-9-24(16,6)32)20(29)23(5)12-19(22(3,4)31)34-21(23)30/h10,14-16,19,27,31-33H,8-9,11-13H2,1-7H3/b17-10-/t15-,16+,19-,23-,24-,25-,26+/m1/s1

InChI Key

RVUFPBKHGXMUHA-CQJPIPFESA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypericum chinense	JEOL database	Tanaka. N., et al, Tetrahedron Lett. 53, 1507 (2012)

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	1.64	ALOGPS
logP	2.65	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.18	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	126.44 m³·mol⁻¹	ChemAxon
Polarizability	51.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Tanaka. N., et al. (2012). Tanaka. N., et al, Tetrahedron Lett. 53, 1507 (2012). Tetrahedron Lett.

Showing NP-Card for biyoulactone D (NP0041301)

MOL for NP0041301 (biyoulactone D)

3D MOL for NP0041301 (biyoulactone D)

3D SDF for NP0041301 (biyoulactone D)

3D-SDF for NP0041301 (biyoulactone D)

PDB for NP0041301 (biyoulactone D)

3D PDB for NP0041301 (biyoulactone D)

SMILES for NP0041301 (biyoulactone D)

INCHI for NP0041301 (biyoulactone D)

Structure for NP0041301 (biyoulactone D)

3D Structure for NP0041301 (biyoulactone D)