NP-MRD: Showing NP-Card for 10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one (NP0195626)

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Record Information

Version

2.0

Created at

2022-09-04 13:31:30 UTC

Updated at

2022-09-04 13:31:30 UTC

NP-MRD ID

NP0195626

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one

Description

Marshdimerin belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Marshdimerin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Marshdimerin has been detected, but not quantified in, citrus. 10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one is found in Citrus aurantium. This could make marshdimerin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305492D          

 56 61  0  0  0  0            999 V2000
   -1.9192    5.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    4.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    5.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    3.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    5.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    4.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    5.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    3.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116    3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    4.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    4.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    3.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    4.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    4.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    5.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    4.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    2.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  2  0  0  0  0
 18  2  2  0  0  0  0
 19  3  2  0  0  0  0
 20  4  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
 34 27  1  0  0  0  0
 34 29  2  0  0  0  0
 35 28  1  0  0  0  0
 35 30  2  0  0  0  0
 36 29  1  0  0  0  0
 36 33  2  0  0  0  0
 37 27  2  0  0  0  0
 37 33  1  0  0  0  0
 38 30  1  0  0  0  0
 39 28  2  0  0  0  0
 40 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43  5  1  0  0  0  0
 43  6  1  0  0  0  0
 43 17  1  0  0  0  0
 43 31  1  0  0  0  0
 44  7  1  0  0  0  0
 44  8  1  0  0  0  0
 44 18  1  0  0  0  0
 44 32  1  0  0  0  0
 45  9  1  0  0  0  0
 45 10  1  0  0  0  0
 45 19  1  0  0  0  0
 45 33  1  0  0  0  0
 46 11  1  0  0  0  0
 46 12  1  0  0  0  0
 46 20  1  0  0  0  0
 47 13  1  0  0  0  0
 47 14  1  0  0  0  0
 47 23  1  0  0  0  0
 48 15  1  0  0  0  0
 48 16  1  0  0  0  0
 48 24  1  0  0  0  0
 49 41  2  0  0  0  0
 50 42  2  0  0  0  0
 51 34  1  0  0  0  0
 51 40  1  0  0  0  0
 52 36  1  0  0  0  0
 52 41  1  0  0  0  0
 53 38  1  0  0  0  0
 53 42  1  0  0  0  0
 54 35  1  0  0  0  0
 54 46  1  0  0  0  0
 55 37  1  0  0  0  0
 55 47  1  0  0  0  0
 56 39  1  0  0  0  0
 56 48  1  0  0  0  0
M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
    3.8413    3.5199    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130    2.7395    2.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    1.5640    1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251    2.0126    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    1.3598    2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    0.3685    1.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -0.0357    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.1522    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -0.2328    1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -0.8277    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -1.2081   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -0.4779   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    0.5423   -1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    1.2130   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950    0.9004   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    1.5696   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771    2.2725    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    2.6313   -1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4027    0.6098   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381    1.0333   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -0.1461    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -0.4282    0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025   -1.3878    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624   -1.7033    2.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363   -2.1275    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437   -3.2314    2.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -2.7748    4.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   -3.8484    2.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -4.2525    2.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -5.4695    2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -1.8399    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8255    1.8761   -3.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    0.9027   -2.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -1.0173   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -1.5892   -1.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630   -1.8235   -2.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -2.3793   -3.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -1.4829   -2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228   -1.7342   -3.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -1.3264   -2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051   -0.9531   -4.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -3.1972   -3.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   -3.6343   -4.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -0.8767   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3120    0.8837    3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0617    1.5909    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6840    3.4738   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421    2.1693   -2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4767    0.3501   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6961   -0.2173   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4728   -0.9250   -4.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305492D          

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 55 37  1  0  0  0  0
 55 47  1  0  0  0  0
 56 39  1  0  0  0  0
 56 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(OC1=C2C=C(C(=O)OC2=C(OC2=C3C=C(C(=O)OC3=C(C3=C2C=CC(C)(C)O3)C(C)(C)C=C)C(C)(C)C=C)C2=C1C=CC(C)(C)O2)C(C)(C)C=C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C48H54O8/c1-17-43(5,6)31-25-29-34(27-21-23-47(13,14)55-37(27)33(45(9,10)19-3)36(29)52-41(31)49)51-40-38-30(26-32(42(50)53-38)44(7,8)18-2)35(54-46(11,12)20-4)28-22-24-48(15,16)56-39(28)40/h17-26H,1-4H2,5-16H3

> <INCHI_KEY>
NBUQNPBZWAGFSQ-UHFFFAOYSA-N

> <FORMULA>
C48H54O8

> <MOLECULAR_WEIGHT>
758.9376

> <EXACT_MASS>
758.381868704

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
84.3317624461675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]-2H,8H-pyrano[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
7.82

> <JCHEM_LOGP>
10.986906700333334

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.47295864831526

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000002

> <JCHEM_REFRACTIVITY>
225.31450000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.583  10.349   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.992   9.252   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.280  10.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.920   7.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.898  -2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.600   7.397   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.311   9.458   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -1.746   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.770  -4.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.831   2.820   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.243   4.757   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.184   1.273   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.194   2.987   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.107   8.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.438   0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.486   9.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.346   3.210   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.853   2.889   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.382   6.779   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.871   4.674   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.888   6.459   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.094   8.244   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.425   7.283   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.364   4.994   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.919   7.603   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.901   5.819   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.937   9.388   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.600   8.564   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.456   8.428   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.883   4.034   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.461  10.853   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.443   9.068   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.407   5.498   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   43                                                            
CONECT    6   43                                                            
CONECT    7   44                                                            
CONECT    8   44                                                            
CONECT    9   45                                                            
CONECT   10   45                                                            
CONECT   11   46                                                            
CONECT   12   46                                                            
CONECT   13   47                                                            
CONECT   14   47                                                            
CONECT   15   48                                                            
CONECT   16   48                                                            
CONECT   17    1   43                                                       
CONECT   18    2   44                                                       
CONECT   19    3   45                                                       
CONECT   20    4   46                                                       
CONECT   21   23   27                                                       
CONECT   22   24   28                                                       
CONECT   23   21   47                                                       
CONECT   24   22   48                                                       
CONECT   25   29   31                                                       
CONECT   26   30   32                                                       
CONECT   27   21   34   37                                                  
CONECT   28   22   35   39                                                  
CONECT   29   25   34   36                                                  
CONECT   30   26   35   38                                                  
CONECT   31   25   41   43                                                  
CONECT   32   26   42   44                                                  
CONECT   33   36   37   45                                                  
CONECT   34   27   29   51                                                  
CONECT   35   28   30   54                                                  
CONECT   36   29   33   52                                                  
CONECT   37   27   33   55                                                  
CONECT   38   30   40   53                                                  
CONECT   39   28   40   56                                                  
CONECT   40   38   39   51                                                  
CONECT   41   31   49   52                                                  
CONECT   42   32   50   53                                                  
CONECT   43    5    6   17   31                                             
CONECT   44    7    8   18   32                                             
CONECT   45    9   10   19   33                                             
CONECT   46   11   12   20   54                                             
CONECT   47   13   14   23   55                                             
CONECT   48   15   16   24   56                                             
CONECT   49   41                                                            
CONECT   50   42                                                            
CONECT   51   34   40                                                       
CONECT   52   36   41                                                       
CONECT   53   38   42                                                       
CONECT   54   35   46                                                       
CONECT   55   37   47                                                       
CONECT   56   39   48                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₅₄O₈

Average Mass

758.9376 Da

Monoisotopic Mass

758.38187 Da

IUPAC Name

10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]-2H,8H-pyrano[3,2-g]chromen-2-one

Traditional Name

10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one

CAS Registry Number

Not Available

SMILES

CC(C)(OC1=C2C=C(C(=O)OC2=C(OC2=C3C=C(C(=O)OC3=C(C3=C2C=CC(C)(C)O3)C(C)(C)C=C)C(C)(C)C=C)C2=C1C=CC(C)(C)O2)C(C)(C)C=C)C=C

InChI Identifier

InChI=1S/C48H54O8/c1-17-43(5,6)31-25-29-34(27-21-23-47(13,14)55-37(27)33(45(9,10)19-3)36(29)52-41(31)49)51-40-38-30(26-32(42(50)53-38)44(7,8)18-2)35(54-46(11,12)20-4)28-22-24-48(15,16)56-39(28)40/h17-26H,1-4H2,5-16H3

InChI Key

NBUQNPBZWAGFSQ-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
Citrus aurantium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Linear pyranocoumarins

Alternative Parents

Substituents

Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Diaryl ether
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	7.82	ALOGPS
logP	10.99	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	225.31 m³·mol⁻¹	ChemAxon
Polarizability	84.33 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

HMDB0031227

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003251

KNApSAcK ID

Not Available

Chemspider ID

30776891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15336444

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one (NP0195626)

MOL for NP0195626 (10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one)

3D MOL for NP0195626 (10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one)

3D SDF for NP0195626 (10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one)

3D-SDF for NP0195626 (10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one)

PDB for NP0195626 (10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one)

3D PDB for NP0195626 (10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one)

SMILES for NP0195626 (10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one)

INCHI for NP0195626 (10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one)

Structure for NP0195626 (10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one)

3D Structure for NP0195626 (10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one)