NP-MRD: Showing NP-Card for 6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin (NP0032038)

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Record Information

Version

2.0

Created at

2021-06-19 22:57:01 UTC

Updated at

2021-06-30 00:00:59 UTC

NP-MRD ID

NP0032038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin

Provided By

JEOL Database JEOL Logo

Description

6-Hydroxy-7-[[(2E,4E)-3,7-dimethyl 2,4,7-octatriene]-1-yloxy]coumarin belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. 6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin is found in Haplopappus multifolius. 6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin was first documented in 2006 (Torres, R., et al.). Based on a literature review very few articles have been published on 6-Hydroxy-7-[[(2E,4E)-3,7-dimethyl 2,4,7-octatriene]-1-yloxy]coumarin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100573D          

 43 44  0  0  0  0            999 V2000
    5.7131   -2.9949   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -1.6567   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7605   -0.9882   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -0.7530    0.0010 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8916   -0.0820   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -0.3079   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.3123   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920    1.3020   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -0.0354   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    0.4410   -1.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8057    0.9843    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.4564   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    1.4129   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929    1.9401   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877    1.8754   -2.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0783    2.3725   -2.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6995    2.3269   -3.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831    2.9670   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0377    3.0353   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873    2.5081   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652    2.5511    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    2.0275    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    2.0852    2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -3.6425   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -3.4790   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -0.3535   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276   -1.7155   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821   -0.3665   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    0.0151    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -1.3225    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680    0.6256   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -1.0263    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    2.1531   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    0.8279   -2.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    1.7126   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -0.7649    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.4257   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.2005   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    0.9841   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6900    3.3484   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5024    3.4775    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    2.9835    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    1.6874    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0
 22 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 11 10  1  0  0  0  0
 22 12  1  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  0  0  0  0
  9  7  2  0  0  0  0
 21 22  2  0  0  0  0
  7  6  1  0  0  0  0
 20 19  1  0  0  0  0
  6  5  2  0  0  0  0
 14 15  1  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
  4  2  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  1  0  0  0  0
 20 14  2  0  0  0  0
  2  1  2  3  0  0  0
 13 39  1  0  0  0  0
 21 42  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 23 43  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
  9 36  1  0  0  0  0
  6 32  1  0  0  0  0
  5 31  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    5.7131   -2.9949   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -1.6567   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7605   -0.9882   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -0.7530    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.0820   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -0.3079   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.3123   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920    1.3020   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -0.0354   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    0.4410   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    0.9843    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.4564   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    1.4129   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929    1.9401   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877    1.8754   -2.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0783    2.3725   -2.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6995    2.3269   -3.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831    2.9670   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0377    3.0353   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873    2.5081   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652    2.5511    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    2.0275    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    2.0852    2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -3.6425   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -3.4790   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -0.3535   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276   -1.7155   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821   -0.3665   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    0.0151    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -1.3225    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680    0.6256   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -1.0263    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    2.1531   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    0.8279   -2.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    1.7126   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -0.7649    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.4257   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.2005   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    0.9841   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6900    3.3484   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5024    3.4775    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    2.9835    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    1.6874    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 22 23  1  0
 12 13  2  0
 12 11  1  0
 13 14  1  0
 11 10  1  0
 22 12  1  0
 10  9  1  0
 20 21  1  0
  9  7  2  0
 21 22  2  0
  7  6  1  0
 20 19  1  0
  6  5  2  0
 14 15  1  0
  5  4  1  0
 15 16  1  0
  7  8  1  0
 16 18  1  0
  4  2  1  0
 18 19  2  0
  2  3  1  0
 20 14  2  0
  2  1  2  3
 13 39  1  0
 21 42  1  0
 18 40  1  0
 19 41  1  0
 23 43  1  0
 10 37  1  0
 10 38  1  0
  9 36  1  0
  6 32  1  0
  5 31  1  0
  4 29  1  0
  4 30  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  1 24  1  0
  1 25  1  0
M  END


  Mrv1652306202100573D          

 43 44  0  0  0  0            999 V2000
    5.7131   -2.9949   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -1.6567   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7605   -0.9882   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -0.7530    0.0010 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8916   -0.0820   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -0.3079   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.3123   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920    1.3020   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -0.0354   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    0.4410   -1.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8057    0.9843    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.4564   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    1.4129   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929    1.9401   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877    1.8754   -2.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0783    2.3725   -2.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6995    2.3269   -3.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831    2.9670   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0377    3.0353   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873    2.5081   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652    2.5511    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    2.0275    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    2.0852    2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -3.6425   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -3.4790   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -0.3535   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276   -1.7155   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821   -0.3665   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    0.0151    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -1.3225    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680    0.6256   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -1.0263    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    2.1531   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    0.8279   -2.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    1.7126   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -0.7649    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.4257   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.2005   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    0.9841   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6900    3.3484   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5024    3.4775    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    2.9835    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    1.6874    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0
 22 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 11 10  1  0  0  0  0
 22 12  1  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  0  0  0  0
  9  7  2  0  0  0  0
 21 22  2  0  0  0  0
  7  6  1  0  0  0  0
 20 19  1  0  0  0  0
  6  5  2  0  0  0  0
 14 15  1  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
  4  2  1  0  0  0  0
 18 19  2  0  0  0  0
  2  3  1  0  0  0  0
 20 14  2  0  0  0  0
  2  1  2  3  0  0  0
 13 39  1  0  0  0  0
 21 42  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 23 43  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
  9 36  1  0  0  0  0
  6 32  1  0  0  0  0
  5 31  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032038

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O4/c1-13(2)5-4-6-14(3)9-10-22-18-12-17-15(11-16(18)20)7-8-19(21)23-17/h4,6-9,11-12,20H,1,5,10H2,2-3H3/b6-4+,14-9+

> <INCHI_KEY>
CVFKYVHETQVSKZ-YSADAPTOSA-N

> <FORMULA>
C19H20O4

> <MOLECULAR_WEIGHT>
312.365

> <EXACT_MASS>
312.136159124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39698538619534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2E,4E)-3,7-dimethylocta-2,4,7-trien-1-yl]oxy}-6-hydroxy-2H-chromen-2-one

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.039095406333333

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.80869234407087

> <JCHEM_PKA_STRONGEST_BASIC>
-4.932140199722416

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
92.9576

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E,4E)-3,7-dimethylocta-2,4,7-trien-1-yl]oxy}-6-hydroxychromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    5.7131   -2.9949   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -1.6567   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7605   -0.9882   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -0.7530    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.0820   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -0.3079   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.3123   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920    1.3020   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -0.0354   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    0.4410   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    0.9843    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.4564   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    1.4129   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929    1.9401   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877    1.8754   -2.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0783    2.3725   -2.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6995    2.3269   -3.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831    2.9670   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0377    3.0353   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873    2.5081   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652    2.5511    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    2.0275    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    2.0852    2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -3.6425   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -3.4790   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -0.3535   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276   -1.7155   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821   -0.3665   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    0.0151    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -1.3225    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680    0.6256   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -1.0263    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    2.1531   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    0.8279   -2.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    1.7126   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -0.7649    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.4257   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.2005   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    0.9841   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6900    3.3484   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5024    3.4775    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    2.9835    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    1.6874    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 22 23  1  0
 12 13  2  0
 12 11  1  0
 13 14  1  0
 11 10  1  0
 22 12  1  0
 10  9  1  0
 20 21  1  0
  9  7  2  0
 21 22  2  0
  7  6  1  0
 20 19  1  0
  6  5  2  0
 14 15  1  0
  5  4  1  0
 15 16  1  0
  7  8  1  0
 16 18  1  0
  4  2  1  0
 18 19  2  0
  2  3  1  0
 20 14  2  0
  2  1  2  3
 13 39  1  0
 21 42  1  0
 18 40  1  0
 19 41  1  0
 23 43  1  0
 10 37  1  0
 10 38  1  0
  9 36  1  0
  6 32  1  0
  5 31  1  0
  4 29  1  0
  4 30  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  1 24  1  0
  1 25  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       5.713  -2.995  -0.865  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.822  -1.657  -0.924  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.761  -0.988  -1.890  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.040  -0.753   0.001  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.892  -0.082  -0.702  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.601  -0.308  -0.405  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.438   0.312  -1.040  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.692   1.302  -2.149  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.209  -0.035  -0.602  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.132   0.441  -1.075  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.806   0.984   0.063  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.077   1.456  -0.134  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.799   1.413  -1.324  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.093   1.940  -1.348  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.788   1.875  -2.574  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.078   2.373  -2.698  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.699   2.327  -3.753  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.683   2.967  -1.493  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.038   3.035  -0.324  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.687   2.508  -0.220  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.965   2.551   0.970  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.675   2.027   0.999  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.986   2.085   2.181  0.00  0.00           O+0
HETATM   24  H   UNK     0       6.285  -3.643  -1.523  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.042  -3.479  -0.162  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.208  -0.354  -2.590  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.328  -1.716  -2.481  0.00  0.00           H+0
HETATM   28  H   UNK     0       7.482  -0.367  -1.350  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.706   0.015   0.413  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.677  -1.323   0.867  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.168   0.626  -1.478  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.385  -1.026   0.387  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.274   2.153  -1.777  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.245   0.828  -2.967  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.781   1.713  -2.587  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.130  -0.765   0.205  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.684  -0.426  -1.458  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.059   1.200  -1.856  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.398   0.984  -2.235  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.690   3.348  -1.611  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.502   3.478   0.550  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.385   2.983   1.873  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.113   1.687   1.989  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   26   27   28                                             
CONECT    4    5    2   29   30                                             
CONECT    5    6    4   31                                                  
CONECT    6    7    5   32                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7   33   34   35                                             
CONECT    9   10    7   36                                                  
CONECT   10   11    9   37   38                                             
CONECT   11   12   10                                                       
CONECT   12   13   11   22                                                  
CONECT   13   12   14   39                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   17   15   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   40                                                  
CONECT   19   20   18   41                                                  
CONECT   20   21   19   14                                                  
CONECT   21   20   22   42                                                  
CONECT   22   23   12   21                                                  
CONECT   23   22   43                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   13                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   21                                                            
CONECT   43   23                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

RDKit          3D

43 44  0  0  0  0  0  0  0  0999 V2000
    5.7131   -2.9949   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -1.6567   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7605   -0.9882   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -0.7530    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.0820   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -0.3079   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.3123   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920    1.3020   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -0.0354   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    0.4410   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    0.9843    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    1.4564   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    1.4129   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929    1.9401   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877    1.8754   -2.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0783    2.3725   -2.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6995    2.3269   -3.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831    2.9670   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0377    3.0353   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873    2.5081   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652    2.5511    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    2.0275    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    2.0852    2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -3.6425   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -3.4790   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -0.3535   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276   -1.7155   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821   -0.3665   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    0.0151    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -1.3225    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680    0.6256   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -1.0263    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    2.1531   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    0.8279   -2.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    1.7126   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -0.7649    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.4257   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.2005   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    0.9841   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6900    3.3484   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5024    3.4775    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    2.9835    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    1.6874    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 22 23  1  0
 12 13  2  0
 12 11  1  0
 13 14  1  0
 11 10  1  0
 22 12  1  0
 10  9  1  0
 20 21  1  0
  9  7  2  0
 21 22  2  0
  7  6  1  0
 20 19  1  0
  6  5  2  0
 14 15  1  0
  5  4  1  0
 15 16  1  0
  7  8  1  0
 16 18  1  0
  4  2  1  0
 18 19  2  0
  2  3  1  0
 20 14  2  0
  2  1  2  3
 13 39  1  0
 21 42  1  0
 18 40  1  0
 19 41  1  0
 23 43  1  0
 10 37  1  0
 10 38  1  0
  9 36  1  0
  6 32  1  0
  5 31  1  0
  4 29  1  0
  4 30  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  1 24  1  0
  1 25  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₄

Average Mass

312.3650 Da

Monoisotopic Mass

312.13616 Da

IUPAC Name

7-{[(2E,4E)-3,7-dimethylocta-2,4,7-trien-1-yl]oxy}-6-hydroxy-2H-chromen-2-one

Traditional Name

7-{[(2E,4E)-3,7-dimethylocta-2,4,7-trien-1-yl]oxy}-6-hydroxychromen-2-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H20O4/c1-13(2)5-4-6-14(3)9-10-22-18-12-17-15(11-16(18)20)7-8-19(21)23-17/h4,6-9,11-12,20H,1,5,10H2,2-3H3/b6-4+,14-9+

InChI Key

CVFKYVHETQVSKZ-YSADAPTOSA-N

Experimental Spectra

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

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Haplopappus multifolius	JEOL database	Torres, R., et al, Phytochemistry 67, 984 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

Hydroxycoumarins

Alternative Parents

Substituents

Hydroxycoumarin
Benzopyran
1-benzopyran
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.34	ALOGPS
logP	4.04	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.81	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.96 m³·mol⁻¹	ChemAxon
Polarizability	35.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9769530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11594770

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Torres, R., et al. (2006). Torres, R., et al, Phytochemistry 67, 984 (2006). Phytochem..

Showing NP-Card for 6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin (NP0032038)

MOL for NP0032038 (6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin )

3D MOL for NP0032038 (6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin )

3D SDF for NP0032038 (6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin )

3D-SDF for NP0032038 (6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin )

PDB for NP0032038 (6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin )

3D PDB for NP0032038 (6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin )

SMILES for NP0032038 (6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin )

INCHI for NP0032038 (6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin )

Structure for NP0032038 (6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin )

3D Structure for NP0032038 (6-hydroxy-7-[(E,E)-3',7'-dimethyl-2',4',7'-octatrienyloxy] coumarin )