NP-MRD: Showing NP-Card for 8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione (NP0325066)

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Record Information

Version

2.0

Created at

2022-09-12 05:32:24 UTC

Updated at

2022-09-12 05:32:24 UTC

NP-MRD ID

NP0325066

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione

Description

4-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-13-hydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,7-diene-5,17-dione 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. 8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione is found in Trichosanthes tricuspidata. 4-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-13-hydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,7-diene-5,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231514162D          

 59 64  0  0  0  0            999 V2000
   -6.4716    0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672    1.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328   -2.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -1.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162   -0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    0.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3874    1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0116    1.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601   -0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5722   -0.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086   -1.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995    0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
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 26 46  1  0  0  0  0
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 21 50  1  0  0  0  0
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 22 53  1  0  0  0  0
 18 53  1  0  0  0  0
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 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 12 58  1  0  0  0  0
 16 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
   10.4526   -2.2793   -2.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7231   -1.1365   -2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7088   -0.1034   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8862   -1.6741   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -0.5775   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -1.1547    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5413   -0.5469    1.9259 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.9641    2.0036    0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    2.4249    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.5148    1.2096 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4500    1.9125    2.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    1.5362    0.5770 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2154    1.9847   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    1.3437   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    0.5086   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0650    0.7008    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4791    0.4631    0.0172 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -11.6137    0.2647   -2.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8262   -1.3117   -1.6212 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3112   -1.8664   -2.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6975   -0.4006   -2.0029 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.2861    0.8500    1.8275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3519    1.6679    2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898    1.6295    1.8299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1667    2.7569    0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6500   -3.1131   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4317   -1.9107   -3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6667   -0.2960   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4080   -0.1604   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9400    0.9891    2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231514162D          

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M  END
> <DATABASE_ID>
NP0325066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H64O17/c1-37(2,54)12-11-25(46)42(8,55)33-20(45)14-39(5)24-10-9-18-19(41(24,7)26(47)15-40(33,39)6)13-21(34(53)38(18,3)4)56-35-31(52)29(50)32(23(17-44)58-35)59-36-30(51)28(49)27(48)22(16-43)57-36/h9,13,19-20,22-24,27-33,35-36,43-45,48-52,54-55H,10-12,14-17H2,1-8H3

> <INCHI_KEY>
WYARQSIYTLAQAA-UHFFFAOYSA-N

> <FORMULA>
C42H64O17

> <MOLECULAR_WEIGHT>
840.957

> <EXACT_MASS>
840.414350601

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.16805467645457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-13-hydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
-1.1835100373333343

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.394437133437457

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.894450032448702

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
290.42999999999995

> <JCHEM_REFRACTIVITY>
207.34760000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-13-hydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0     -12.080   0.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.344  -0.878   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.765   2.173   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.029   0.858   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.559  -0.147   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.978   1.280   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.829  -2.308   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.398  -0.418   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.545  -4.581   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.920  -1.258   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.436  -1.529   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.960  -2.978   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.475  -3.249   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.999  -4.697   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.515  -4.968   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.468  -2.071   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.984  -2.342   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.977  -1.165   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.454   0.283   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.446   1.461   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.923   2.909   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.407   3.180   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.962   1.190   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.955   2.367   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.486  -0.259   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.002  -0.530   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.493  -1.436   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.016  -2.885   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.945  -0.623   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.938   0.554   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.429  -0.352   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.906   1.096   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   58                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   58                                             
CONECT   17   16                                                            
CONECT   18   16   19   53                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   50                                                  
CONECT   22   21   23   53                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   48                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
CONECT   44   31   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   26   47                                                  
CONECT   47   46                                                            
CONECT   48   24   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   21   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   22   18   54   55                                             
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   12   16   59                                             
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₄O₁₇

Average Mass

840.9570 Da

Monoisotopic Mass

840.41435 Da

IUPAC Name

4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-13-hydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C42H64O17/c1-37(2,54)12-11-25(46)42(8,55)33-20(45)14-39(5)24-10-9-18-19(41(24,7)26(47)15-40(33,39)6)13-21(34(53)38(18,3)4)56-35-31(52)29(50)32(23(17-44)58-35)59-36-30(51)28(49)27(48)22(16-43)57-36/h9,13,19-20,22-24,27-33,35-36,43-45,48-52,54-55H,10-12,14-17H2,1-8H3

InChI Key

WYARQSIYTLAQAA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Trichosanthes tricuspidata	LOTUS Database	35616633

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
Anisole
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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	1.02	ALOGPS
logP	-1.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	290.43 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	207.35 m³·mol⁻¹	ChemAxon
Polarizability	87.17 Å³	ChemAxon
Number of Rings	6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73157162

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione (NP0325066)

MOL for NP0325066 (8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

3D MOL for NP0325066 (8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

3D SDF for NP0325066 (8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

3D-SDF for NP0325066 (8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

PDB for NP0325066 (8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

3D PDB for NP0325066 (8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

SMILES for NP0325066 (8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

INCHI for NP0325066 (8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

Structure for NP0325066 (8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)

3D Structure for NP0325066 (8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,9ah,11h-cyclopenta[a]phenanthrene-7,10-dione)