NP-MRD: Showing NP-Card for 1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+ (NP0036962)

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Record Information

Version

2.0

Created at

2021-06-20 20:00:04 UTC

Updated at

2021-06-30 00:08:53 UTC

NP-MRD ID

NP0036962

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2146931 belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. 1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+ is found in Pilidiostigma glabrum. 1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+ was first documented in 2012 (Shou, Q., et al.). Based on a literature review very few articles have been published on CHEMBL2146931.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122003D          

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  Mrv1652306202122003D          

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   -0.3988    0.1767    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    2.1331    4.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    0.4135    4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    1.5597    3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    4.1446    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    5.0691   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    4.3413   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    3.7516   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359    1.5864   -3.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -0.6385    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -3.5573    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -2.4015    3.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -2.1495    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -3.2350    3.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -2.0146    4.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -1.6153    3.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074   -2.8728   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -2.1588   -4.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -2.5984   -3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -0.9859   -4.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -0.0740   -4.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 17 16  1  0  0  0  0
 10 11  1  0  0  0  0
 16 15  1  0  0  0  0
  8  9  1  0  0  0  0
 14 30  1  0  0  0  0
 28 29  1  0  0  0  0
 26 27  1  0  0  0  0
 10 12  2  0  0  0  0
 24 25  1  0  0  0  0
 17 30  2  0  0  0  0
 18 19  1  0  0  0  0
 12 14  1  0  0  0  0
 19 21  1  0  0  0  0
 30 28  1  0  0  0  0
 21 22  1  0  0  0  0
 15 14  2  0  0  0  0
  7  5  1  0  0  0  0
 28 26  2  0  0  0  0
  5  3  1  0  0  0  0
  7  8  2  0  0  0  0
  3  2  1  0  0  0  0
 26 24  1  0  0  0  0
  2  1  1  0  0  0  0
 15  7  1  0  0  0  0
 19 20  2  0  0  0  0
 24 18  2  0  0  0  0
  5  6  2  0  0  0  0
 18 17  1  0  0  0  0
 21 23  1  0  0  0  0
  8 10  1  0  0  0  0
  3  4  1  0  0  0  0
 13 44  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
  9 40  1  0  0  0  0
 29 56  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 25 52  1  0  0  0  0
 21 45  1  1  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
  3 36  1  6  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C2=C1C1=C(O2)C(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C(O[H])C(=C1O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O7/c1-7-9(4)17(25)15-21(29)11(6)19(27)13-12-18(26)10(5)20(28)14(16(24)8(2)3)22(12)30-23(13)15/h8-9,26-29H,7H2,1-6H3/t9-/m0/s1

> <INCHI_KEY>
SIPJAOYDFTWIRY-VIFPVBQESA-N

> <FORMULA>
C23H26O7

> <MOLECULAR_WEIGHT>
414.454

> <EXACT_MASS>
414.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.422281715377565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-methyl-1-[3,5,11,13-tetrahydroxy-4,12-dimethyl-10-(2-methylpropanoyl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-1-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
6.310736542

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.230963638032755

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.237298036119519

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8827384948570285

> <JCHEM_POLAR_SURFACE_AREA>
128.20000000000002

> <JCHEM_REFRACTIVITY>
113.04219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-methyl-1-[3,5,11,13-tetrahydroxy-4,12-dimethyl-10-(2-methylpropanoyl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -2.9932    0.3308    3.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    0.7586    4.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    1.0533    3.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6918    1.3029    4.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    2.2926    2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    3.3602    2.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    2.2494    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823    3.1561    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    4.1053    0.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    3.1427   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    4.1329   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    2.2356   -1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    2.2662   -3.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    1.3333   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    1.3656    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    0.4365    0.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -0.2141   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -1.2430   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -1.8375    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -2.4858    1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -1.6962    2.3345 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8851   -2.4938    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -2.1699    3.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383   -1.7155   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950   -2.7074   -1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -1.2223   -2.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.7734   -3.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -0.1973   -2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.3415   -3.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.3160   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -0.5525    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420    1.1301    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    0.0800    4.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -0.0472    4.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    1.6363    4.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    0.1767    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    2.1331    4.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    0.4135    4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    1.5597    3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    4.1446    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    5.0691   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    4.3413   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    3.7516   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359    1.5864   -3.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -0.6385    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -3.5573    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -2.4015    3.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -2.1495    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -3.2350    3.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -2.0146    4.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -1.6153    3.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074   -2.8728   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -2.1588   -4.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -2.5984   -3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -0.9859   -4.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -0.0740   -4.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 17 16  1  0
 10 11  1  0
 16 15  1  0
  8  9  1  0
 14 30  1  0
 28 29  1  0
 26 27  1  0
 10 12  2  0
 24 25  1  0
 17 30  2  0
 18 19  1  0
 12 14  1  0
 19 21  1  0
 30 28  1  0
 21 22  1  0
 15 14  2  0
  7  5  1  0
 28 26  2  0
  5  3  1  0
  7  8  2  0
  3  2  1  0
 26 24  1  0
  2  1  1  0
 15  7  1  0
 19 20  2  0
 24 18  2  0
  5  6  2  0
 18 17  1  0
 21 23  1  0
  8 10  1  0
  3  4  1  0
 13 44  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
  9 40  1  0
 29 56  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 25 52  1  0
 21 45  1  1
 22 46  1  0
 22 47  1  0
 22 48  1  0
  3 36  1  6
  2 34  1  0
  2 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.993   0.331   3.340  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.764   0.759   4.132  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.555   1.053   3.227  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.692   1.303   4.074  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.812   2.293   2.382  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.156   3.360   2.898  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.721   2.249   0.902  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.482   3.156   0.128  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.281   4.105   0.728  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.474   3.143  -1.275  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.297   4.133  -2.057  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.629   2.236  -1.935  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.600   2.266  -3.311  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.172   1.333  -1.201  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.099   1.366   0.189  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.957   0.437   0.706  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.575  -0.214  -0.326  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.521  -1.243  -0.233  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.990  -1.837   1.048  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.040  -2.486   1.013  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.183  -1.696   2.334  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.885  -2.494   2.246  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.999  -2.170   3.541  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.038  -1.716  -1.466  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.995  -2.707  -1.494  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.616  -1.222  -2.714  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.192  -1.773  -3.993  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.654  -0.197  -2.738  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.201   0.342  -3.918  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.127   0.316  -1.533  0.00  0.00           C+0
HETATM   31  H   UNK     0      -2.779  -0.553   2.730  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.342   1.130   2.679  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.812   0.080   4.022  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.507  -0.047   4.830  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.019   1.636   4.738  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.399   0.177   2.598  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.542   2.133   4.773  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.951   0.414   4.657  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.550   1.560   3.443  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.054   4.145   1.686  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.742   5.069  -2.171  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.249   4.341  -1.557  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.553   3.752  -3.050  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.036   1.586  -3.616  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.981  -0.639   2.502  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.087  -3.557   2.076  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.308  -2.401   3.173  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.250  -2.150   1.425  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.246  -3.235   3.466  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.443  -2.015   4.471  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.941  -1.615   3.616  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.307  -2.873  -0.575  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.389  -2.159  -4.630  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.892  -2.598  -3.834  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.734  -0.986  -4.527  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.663  -0.074  -4.668  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1   34   35                                             
CONECT    3    5    2    4   36                                             
CONECT    4    3   37   38   39                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    9    7   10                                                  
CONECT    9    8   40                                                       
CONECT   10   11   12    8                                                  
CONECT   11   10   41   42   43                                             
CONECT   12   13   10   14                                                  
CONECT   13   12   44                                                       
CONECT   14   30   12   15                                                  
CONECT   15   16   14    7                                                  
CONECT   16   17   15                                                       
CONECT   17   16   30   18                                                  
CONECT   18   19   24   17                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   45                                             
CONECT   22   21   46   47   48                                             
CONECT   23   21   49   50   51                                             
CONECT   24   25   26   18                                                  
CONECT   25   24   52                                                       
CONECT   26   27   28   24                                                  
CONECT   27   26   53   54   55                                             
CONECT   28   29   30   26                                                  
CONECT   29   28   56                                                       
CONECT   30   14   17   28                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    9                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   13                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
CONECT   55   27                                                            
CONECT   56   29                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

RDKit          3D

56 58  0  0  0  0  0  0  0  0999 V2000
   -2.9932    0.3308    3.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    0.7586    4.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    1.0533    3.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6918    1.3029    4.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    2.2926    2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    3.3602    2.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    2.2494    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823    3.1561    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    4.1053    0.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    3.1427   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    4.1329   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    2.2356   -1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    2.2662   -3.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    1.3333   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    1.3656    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    0.4365    0.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -0.2141   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -1.2430   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -1.8375    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -2.4858    1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -1.6962    2.3345 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8851   -2.4938    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -2.1699    3.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383   -1.7155   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950   -2.7074   -1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -1.2223   -2.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.7734   -3.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -0.1973   -2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.3415   -3.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.3160   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -0.5525    2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420    1.1301    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    0.0800    4.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -0.0472    4.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    1.6363    4.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    0.1767    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    2.1331    4.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    0.4135    4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    1.5597    3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    4.1446    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    5.0691   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    4.3413   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    3.7516   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359    1.5864   -3.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -0.6385    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -3.5573    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -2.4015    3.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -2.1495    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -3.2350    3.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -2.0146    4.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -1.6153    3.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074   -2.8728   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -2.1588   -4.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -2.5984   -3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -0.9859   -4.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -0.0740   -4.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 17 16  1  0
 10 11  1  0
 16 15  1  0
  8  9  1  0
 14 30  1  0
 28 29  1  0
 26 27  1  0
 10 12  2  0
 24 25  1  0
 17 30  2  0
 18 19  1  0
 12 14  1  0
 19 21  1  0
 30 28  1  0
 21 22  1  0
 15 14  2  0
  7  5  1  0
 28 26  2  0
  5  3  1  0
  7  8  2  0
  3  2  1  0
 26 24  1  0
  2  1  1  0
 15  7  1  0
 19 20  2  0
 24 18  2  0
  5  6  2  0
 18 17  1  0
 21 23  1  0
  8 10  1  0
  3  4  1  0
 13 44  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
  9 40  1  0
 29 56  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 25 52  1  0
 21 45  1  1
 22 46  1  0
 22 47  1  0
 22 48  1  0
  3 36  1  6
  2 34  1  0
  2 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₆O₇

Average Mass

414.4540 Da

Monoisotopic Mass

414.16785 Da

IUPAC Name

(2S)-2-methyl-1-[3,5,11,13-tetrahydroxy-4,12-dimethyl-10-(2-methylpropanoyl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-1-one

Traditional Name

(2S)-2-methyl-1-[3,5,11,13-tetrahydroxy-4,12-dimethyl-10-(2-methylpropanoyl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]butan-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(O[H])=C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C2=C1C1=C(O2)C(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C(O[H])C(=C1O[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H26O7/c1-7-9(4)17(25)15-21(29)11(6)19(27)13-12-18(26)10(5)20(28)14(16(24)8(2)3)22(12)30-23(13)15/h8-9,26-29H,7H2,1-6H3/t9-/m0/s1

InChI Key

SIPJAOYDFTWIRY-VIFPVBQESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Pilidiostigma glabrum	JEOL database	Shou, Q., et al, J. Nat. Prod. 75, 1612 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Dibenzofurans

Alternative Parents

Substituents

Dibenzofuran
Butyrophenone
Aryl alkyl ketone
Aryl ketone
Phenol
Benzenoid
Furan
Heteroaromatic compound
Vinylogous acid
Ketone
Oxacycle
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.75	ALOGPS
logP	6.31	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.04 m³·mol⁻¹	ChemAxon
Polarizability	44.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

28645091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71461795

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shou, Q., et al. (2012). Shou, Q., et al, J. Nat. Prod. 75, 1612 (2012). J. Nat. Prod..

Showing NP-Card for 1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+ (NP0036962)

MOL for NP0036962 (1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+)

3D MOL for NP0036962 (1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+)

3D SDF for NP0036962 (1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+)

3D-SDF for NP0036962 (1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+)

PDB for NP0036962 (1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+)

3D PDB for NP0036962 (1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+)

SMILES for NP0036962 (1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+)

INCHI for NP0036962 (1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+)

Structure for NP0036962 (1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+)

3D Structure for NP0036962 (1,3,7,9-tetrahydroxy-2,8-dimethyl-4-(2-methylbutanoyl)-6-(2-methylpropion+)