NP-MRD: Showing NP-Card for 5-methoxy-8-geranyloxypsoralen (NP0037188)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 20:10:10 UTC

Updated at

2021-06-30 00:09:14 UTC

NP-MRD ID

NP0037188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-methoxy-8-geranyloxypsoralen

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1934197 belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group. 5-methoxy-8-geranyloxypsoralen is found in Heracleum candicans, Heracleum candicans WALL. , Melicope subunifoliolata, Melicope triphylla and Hansenia forbesii. 5-methoxy-8-geranyloxypsoralen was first documented in 2008 (Chumg, L. Y., et al.). Based on a literature review very few articles have been published on CHEMBL1934197.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122103D          

 51 53  0  0  0  0            999 V2000
   -1.9085   -0.8327   -4.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -1.1651   -3.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -0.7120   -2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -1.4608   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -2.6849   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -2.8588   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.8316    0.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -0.9788   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    0.2038    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    0.7654    1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.1220    2.4459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3563    0.6125    3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    0.2772    4.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -0.9820    4.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    1.2100    5.7502 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1345    2.0831    5.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8970    3.2033    4.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    3.2899    3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    4.4908    2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    2.2398    2.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    0.9056   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760    2.1083   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    2.8736   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    3.9094   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    2.3792   -2.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    1.2581   -3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.4685   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.0958   -5.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -1.4074   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    0.2412   -4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -3.3522   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -3.6216    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.3425    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -1.0494    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    1.5613    3.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -1.5347    5.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -0.7431    4.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -1.6622    3.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    0.6052    6.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    1.8507    5.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    2.5445    6.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    1.4704    5.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    4.0248    4.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    4.1906    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    5.2493    3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    4.9615    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    1.3577    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    2.6537    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    1.8986    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.9801   -3.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.9131   -4.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 23 22  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  2  0  0  0  0
 10 11  1  0  0  0  0
 21  9  2  0  0  0  0
 11 12  1  0  0  0  0
 27  3  2  0  0  0  0
 12 13  2  0  0  0  0
  3  4  1  0  0  0  0
 13 15  1  0  0  0  0
  8  9  1  0  0  0  0
 15 16  1  0  0  0  0
  8  4  2  0  0  0  0
 16 17  1  0  0  0  0
 26 27  1  0  0  0  0
 17 18  2  3  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 21 27  1  0  0  0  0
 18 20  1  0  0  0  0
 13 14  1  0  0  0  0
 23 25  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.9085   -0.8327   -4.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -1.1651   -3.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -0.7120   -2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -1.4608   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -2.6849   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -2.8588   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.8316    0.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -0.9788   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    0.2038    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    0.7654    1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.1220    2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    0.6125    3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    0.2772    4.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -0.9820    4.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    1.2100    5.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    2.0831    5.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    3.2033    4.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    3.2899    3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    4.4908    2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    2.2398    2.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    0.9056   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760    2.1083   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    2.8736   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    3.9094   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    2.3792   -2.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    1.2581   -3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.4685   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.0958   -5.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -1.4074   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    0.2412   -4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -3.3522   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -3.6216    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.3425    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -1.0494    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    1.5613    3.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -1.5347    5.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -0.7431    4.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -1.6622    3.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    0.6052    6.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    1.8507    5.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    2.5445    6.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    1.4704    5.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    4.0248    4.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    4.1906    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    5.2493    3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    4.9615    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    1.3577    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    2.6537    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    1.8986    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.9801   -3.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.9131   -4.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
 23 22  1  0
  9 10  1  0
 25 26  2  0
 10 11  1  0
 21  9  2  0
 11 12  1  0
 27  3  2  0
 12 13  2  0
  3  4  1  0
 13 15  1  0
  8  9  1  0
 15 16  1  0
  8  4  2  0
 16 17  1  0
 26 27  1  0
 17 18  2  3
 21 22  1  0
 18 19  1  0
 21 27  1  0
 18 20  1  0
 13 14  1  0
 23 25  1  0
  3  2  1  0
  4  5  1  0
  2  1  1  0
  5  6  2  0
 23 24  2  0
 25 50  1  0
 26 51  1  0
  5 31  1  0
  6 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END


  Mrv1652306202122103D          

 51 53  0  0  0  0            999 V2000
   -1.9085   -0.8327   -4.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -1.1651   -3.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -0.7120   -2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -1.4608   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -2.6849   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -2.8588   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.8316    0.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -0.9788   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    0.2038    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    0.7654    1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.1220    2.4459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3563    0.6125    3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    0.2772    4.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -0.9820    4.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    1.2100    5.7502 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1345    2.0831    5.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8970    3.2033    4.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    3.2899    3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    4.4908    2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    2.2398    2.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    0.9056   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760    2.1083   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    2.8736   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    3.9094   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    2.3792   -2.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    1.2581   -3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.4685   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.0958   -5.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -1.4074   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    0.2412   -4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -3.3522   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -3.6216    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.3425    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -1.0494    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    1.5613    3.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -1.5347    5.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -0.7431    4.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -1.6622    3.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    0.6052    6.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    1.8507    5.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    2.5445    6.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    1.4704    5.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    4.0248    4.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    4.1906    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    5.2493    3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    4.9615    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    1.3577    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    2.6537    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    1.8986    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.9801   -3.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.9131   -4.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 23 22  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  2  0  0  0  0
 10 11  1  0  0  0  0
 21  9  2  0  0  0  0
 11 12  1  0  0  0  0
 27  3  2  0  0  0  0
 12 13  2  0  0  0  0
  3  4  1  0  0  0  0
 13 15  1  0  0  0  0
  8  9  1  0  0  0  0
 15 16  1  0  0  0  0
  8  4  2  0  0  0  0
 16 17  1  0  0  0  0
 26 27  1  0  0  0  0
 17 18  2  3  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 21 27  1  0  0  0  0
 18 20  1  0  0  0  0
 13 14  1  0  0  0  0
 23 25  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])OC1=C2OC(=O)C([H])=C([H])C2=C(OC([H])([H])[H])C2=C1OC([H])=C2[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-26-22-20-17(11-13-25-20)19(24-4)16-8-9-18(23)27-21(16)22/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+

> <INCHI_KEY>
CTPXXQMJFXTTQZ-XNTDXEJSSA-N

> <FORMULA>
C22H24O5

> <MOLECULAR_WEIGHT>
368.429

> <EXACT_MASS>
368.162373873

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.204916391817264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-methoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
4.648100849333334

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8654851551943215

> <JCHEM_POLAR_SURFACE_AREA>
57.9

> <JCHEM_REFRACTIVITY>
106.23689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-methoxyfuro[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.9085   -0.8327   -4.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -1.1651   -3.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -0.7120   -2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -1.4608   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -2.6849   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -2.8588   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.8316    0.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -0.9788   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    0.2038    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    0.7654    1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.1220    2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    0.6125    3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    0.2772    4.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -0.9820    4.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    1.2100    5.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    2.0831    5.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    3.2033    4.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    3.2899    3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    4.4908    2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    2.2398    2.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    0.9056   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760    2.1083   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    2.8736   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    3.9094   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    2.3792   -2.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    1.2581   -3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.4685   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.0958   -5.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -1.4074   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    0.2412   -4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -3.3522   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -3.6216    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.3425    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -1.0494    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    1.5613    3.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -1.5347    5.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -0.7431    4.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -1.6622    3.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    0.6052    6.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    1.8507    5.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    2.5445    6.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    1.4704    5.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    4.0248    4.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    4.1906    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    5.2493    3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    4.9615    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    1.3577    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    2.6537    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    1.8986    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.9801   -3.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.9131   -4.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
 23 22  1  0
  9 10  1  0
 25 26  2  0
 10 11  1  0
 21  9  2  0
 11 12  1  0
 27  3  2  0
 12 13  2  0
  3  4  1  0
 13 15  1  0
  8  9  1  0
 15 16  1  0
  8  4  2  0
 16 17  1  0
 26 27  1  0
 17 18  2  3
 21 22  1  0
 18 19  1  0
 21 27  1  0
 18 20  1  0
 13 14  1  0
 23 25  1  0
  3  2  1  0
  4  5  1  0
  2  1  1  0
  5  6  2  0
 23 24  2  0
 25 50  1  0
 26 51  1  0
  5 31  1  0
  6 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
  1 28  1  0
  1 29  1  0
  1 30  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      -1.909  -0.833  -4.561  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.676  -1.165  -3.918  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.686  -0.712  -2.615  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.315  -1.461  -1.596  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.039  -2.685  -1.540  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.412  -2.859  -0.230  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.961  -1.832   0.531  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.276  -0.979  -0.288  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.625   0.204   0.088  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.565   0.765   1.348  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.783  -0.122   2.446  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.356   0.613   3.683  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.587   0.277   4.588  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.409  -0.982   4.556  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.888   1.210   5.750  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.135   2.083   5.534  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.897   3.203   4.555  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.314   3.290   3.277  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.968   4.491   2.435  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.105   2.240   2.547  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.005   0.906  -0.956  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.676   2.108  -0.606  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.362   2.874  -1.534  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.947   3.909  -1.240  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.359   2.379  -2.919  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.728   1.258  -3.277  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.005   0.469  -2.284  0.00  0.00           C+0
HETATM   28  H   UNK     0      -1.814  -1.096  -5.619  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.741  -1.407  -4.144  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.117   0.241  -4.497  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.261  -3.352  -2.361  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.970  -3.622   0.296  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.853  -0.343   2.534  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.223  -1.049   2.307  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.877   1.561   3.814  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.285  -1.535   5.493  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.470  -0.743   4.436  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.136  -1.662   3.747  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.029   0.605   6.656  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.022   1.851   5.962  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.403   2.545   6.493  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.998   1.470   5.257  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.306   4.025   4.959  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.345   4.191   1.587  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.416   5.249   3.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.879   4.962   2.051  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.321   1.358   3.153  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.063   2.654   2.215  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.553   1.899   1.665  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.907   2.980  -3.635  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.752   0.913  -4.305  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3   27    4    2                                                  
CONECT    4    3    8    5                                                  
CONECT    5    4    6   31                                                  
CONECT    6    7    5   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9    4                                                  
CONECT    9   10   21    8                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   33   34                                             
CONECT   12   11   13   35                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   36   37   38                                             
CONECT   15   13   16   39   40                                             
CONECT   16   15   17   41   42                                             
CONECT   17   16   18   43                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   44   45   46                                             
CONECT   20   18   47   48   49                                             
CONECT   21    9   22   27                                                  
CONECT   22   23   21                                                       
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   26   23   50                                                  
CONECT   26   25   27   51                                                  
CONECT   27    3   26   21                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
   -1.9085   -0.8327   -4.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -1.1651   -3.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -0.7120   -2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -1.4608   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -2.6849   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -2.8588   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.8316    0.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -0.9788   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    0.2038    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    0.7654    1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.1220    2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    0.6125    3.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    0.2772    4.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -0.9820    4.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    1.2100    5.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    2.0831    5.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    3.2033    4.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    3.2899    3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    4.4908    2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    2.2398    2.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    0.9056   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760    2.1083   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    2.8736   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    3.9094   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    2.3792   -2.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    1.2581   -3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.4685   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.0958   -5.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -1.4074   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    0.2412   -4.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -3.3522   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698   -3.6216    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.3425    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -1.0494    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    1.5613    3.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -1.5347    5.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -0.7431    4.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -1.6622    3.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    0.6052    6.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    1.8507    5.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    2.5445    6.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    1.4704    5.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    4.0248    4.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    4.1906    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    5.2493    3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    4.9615    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    1.3577    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    2.6537    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    1.8986    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.9801   -3.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.9131   -4.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
 23 22  1  0
  9 10  1  0
 25 26  2  0
 10 11  1  0
 21  9  2  0
 11 12  1  0
 27  3  2  0
 12 13  2  0
  3  4  1  0
 13 15  1  0
  8  9  1  0
 15 16  1  0
  8  4  2  0
 16 17  1  0
 26 27  1  0
 17 18  2  3
 21 22  1  0
 18 19  1  0
 21 27  1  0
 18 20  1  0
 13 14  1  0
 23 25  1  0
  3  2  1  0
  4  5  1  0
  2  1  1  0
  5  6  2  0
 23 24  2  0
 25 50  1  0
 26 51  1  0
  5 31  1  0
  6 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₅

Average Mass

368.4290 Da

Monoisotopic Mass

368.16237 Da

IUPAC Name

9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-methoxy-7H-furo[3,2-g]chromen-7-one

Traditional Name

9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-methoxyfuro[3,2-g]chromen-7-one

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])OC1=C2OC(=O)C([H])=C([H])C2=C(OC([H])([H])[H])C2=C1OC([H])=C2[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-26-22-20-17(11-13-25-20)19(24-4)16-8-9-18(23)27-21(16)22/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+

InChI Key

CTPXXQMJFXTTQZ-XNTDXEJSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Heracleum candicans	LOTUS Database	35616633
Heracleum candicans WALL.	Plant	KNApSAcK
Melicope subunifoliolata	JEOL database	Chumg, L. Y., et al, Phytochem. 69, 1548 (2008)
Melicope triphylla	LOTUS Database	35616633
Notopterygium franchetii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

5-methoxypsoralens

Alternative Parents

Substituents

5-methoxypsoralen
Terpene lactone
Aromatic monoterpenoid
Benzopyran
Monoterpenoid
1-benzopyran
Benzofuran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Furan
Heteroaromatic compound
Lactone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	4.86	ALOGPS
logP	4.65	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.24 m³·mol⁻¹	ChemAxon
Polarizability	40.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

4946277

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6442182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chumg, L. Y., et al. (2008). Chumg, L. Y., et al, Phytochem. 69, 1548 (2008). Phytochem..

Showing NP-Card for 5-methoxy-8-geranyloxypsoralen (NP0037188)

MOL for NP0037188 (5-methoxy-8-geranyloxypsoralen)

3D MOL for NP0037188 (5-methoxy-8-geranyloxypsoralen)

3D SDF for NP0037188 (5-methoxy-8-geranyloxypsoralen)

3D-SDF for NP0037188 (5-methoxy-8-geranyloxypsoralen)

PDB for NP0037188 (5-methoxy-8-geranyloxypsoralen)

3D PDB for NP0037188 (5-methoxy-8-geranyloxypsoralen)

SMILES for NP0037188 (5-methoxy-8-geranyloxypsoralen)

INCHI for NP0037188 (5-methoxy-8-geranyloxypsoralen)

Structure for NP0037188 (5-methoxy-8-geranyloxypsoralen)

3D Structure for NP0037188 (5-methoxy-8-geranyloxypsoralen)