NP-MRD: Showing NP-Card for brevipsidone D (NP0037579)

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Record Information

Version

2.0

Created at

2021-06-20 20:28:17 UTC

Updated at

2021-06-30 00:09:51 UTC

NP-MRD ID

NP0037579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brevipsidone D

Provided By

JEOL Database JEOL Logo

Description

5,12,14-Trihydroxy-4-methoxy-13,15-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0³,⁸]Pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). brevipsidone D is found in Garcinia brevipedicellata (Clusiaceae). brevipsidone D was first documented in 2008 (Ngoupayo, J.,et al.). Based on a literature review very few articles have been published on 5,12,14-trihydroxy-4-methoxy-13,15-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0³,⁸]Pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122283D          

 57 59  0  0  0  0            999 V2000
    4.1494   -0.8666   -2.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -1.9811   -1.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -2.5791   -2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -3.8455   -2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -4.4437   -3.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -4.5199   -3.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -3.9232   -3.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -2.6797   -2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -2.0096   -2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -0.7918   -1.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -0.8119   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116   -0.4916    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.1353    0.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8417    1.3032    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    2.3026    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    3.6856    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    2.1801    2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -0.4503    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -0.1253    3.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.7170    1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.7122    3.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2819    0.6817    3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    1.2952    4.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    2.7097    5.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    0.6873    5.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -0.9699    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -1.1325    0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -1.0409   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -1.2769   -1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -0.8379   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -2.1060   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -0.5657   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -0.0130   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6264   -3.8615   -2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -5.4936   -3.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -4.4218   -3.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893   -0.3924    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.7765    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.5282   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    3.7435   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    4.4064    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    3.9904    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    2.8607    3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    1.1767    3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    2.4476    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    0.3426    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.2943    3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.2552    3.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    1.2315    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    3.3591    5.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    3.1260    4.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    2.7457    5.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    0.7022    6.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.3489    5.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    1.2623    6.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448   -1.0025   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  8 31  1  0  0  0  0
  4  3  2  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
 18 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 31 29  1  0  0  0  0
 29 30  2  0  0  0  0
 10 11  1  0  0  0  0
  4  5  1  0  0  0  0
 29 28  1  0  0  0  0
  3  2  1  0  0  0  0
 28 11  2  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6  4  1  0  0  0  0
 22 23  2  3  0  0  0
  9  8  2  0  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
 23 25  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  3  0  0  0
 18 20  1  0  0  0  0
 15 16  1  0  0  0  0
 20 26  2  0  0  0  0
 15 17  1  0  0  0  0
 18 12  2  0  0  0  0
 26 27  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 19 47  1  0  0  0  0
  5 35  1  0  0  0  0
  1 32  1  0  0  0  0
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 16 41  1  0  0  0  0
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 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 27 57  1  0  0  0  0
M  END

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
    4.1494   -0.8666   -2.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -1.9811   -1.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0018   -4.4437   -3.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -4.5199   -3.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -3.9232   -3.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -2.6797   -2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -2.0096   -2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -0.7918   -1.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -0.8119   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116   -0.4916    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.1353    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    1.3032    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    2.3026    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    3.6856    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    2.1801    2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -0.4503    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -0.1253    3.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.7170    1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.7122    3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    0.6817    3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    1.2952    4.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    2.7097    5.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1495   -0.7765    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.5282   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    3.7435   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    4.4064    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9906    2.8607    3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6677    2.4476    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 57  1  0
M  END


  Mrv1652306202122283D          

 57 59  0  0  0  0            999 V2000
    4.1494   -0.8666   -2.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -1.9811   -1.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -2.5791   -2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -3.8455   -2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -4.4437   -3.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -4.5199   -3.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -3.9232   -3.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -2.6797   -2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2911    2.3026    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    3.6856    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    2.1801    2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5810   -1.2769   -1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -0.8379   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -2.1060   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -0.5657   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -0.0130   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -1.1350   -3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -3.8615   -2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -5.4936   -3.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -4.4218   -3.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893   -0.3924    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.7765    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.5282   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    3.7435   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    4.4064    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    3.9904    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    2.8607    3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    1.1767    3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    2.4476    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    0.3426    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.2943    3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.2552    3.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    1.2315    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    3.3591    5.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    3.1260    4.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    2.7457    5.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    0.7022    6.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.3489    5.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    1.2623    6.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448   -1.0025   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  8 31  1  0  0  0  0
  4  3  2  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
 18 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 31 29  1  0  0  0  0
 29 30  2  0  0  0  0
 10 11  1  0  0  0  0
  4  5  1  0  0  0  0
 29 28  1  0  0  0  0
  3  2  1  0  0  0  0
 28 11  2  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6  4  1  0  0  0  0
 22 23  2  3  0  0  0
  9  8  2  0  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
 23 25  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  3  0  0  0
 18 20  1  0  0  0  0
 15 16  1  0  0  0  0
 20 26  2  0  0  0  0
 15 17  1  0  0  0  0
 18 12  2  0  0  0  0
 26 27  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 19 47  1  0  0  0  0
  5 35  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037579

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C2=C(OC(=O)C3=C(O2)C(=C(O[H])C(=C3O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O7/c1-12(2)6-8-14-19(26)15(9-7-13(3)4)21-18(20(14)27)24(28)30-17-11-10-16(25)22(29-5)23(17)31-21/h6-7,10-11,25-27H,8-9H2,1-5H3

> <INCHI_KEY>
AWIIRXKENONLES-UHFFFAOYSA-N

> <FORMULA>
C24H26O7

> <MOLECULAR_WEIGHT>
426.465

> <EXACT_MASS>
426.167853177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.312760441017446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,12,14-trihydroxy-4-methoxy-13,15-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
6.000489363666668

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.419519002368029

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.822559673044541

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8184358743542632

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
118.93519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,12,14-trihydroxy-4-methoxy-13,15-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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    1.1116   -0.4916    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8417    1.3032    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    2.3026    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3172   -0.4503    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -0.1253    3.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.7170    1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.7122    3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    0.6817    3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    1.2952    4.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    2.7097    5.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    0.6873    5.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -0.9699    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -1.1325    0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -1.0409   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -1.2769   -1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -0.8379   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -2.1060   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -0.5657   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -0.0130   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6264   -3.8615   -2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -5.4936   -3.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -4.4218   -3.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893   -0.3924    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.7765    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.5282   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    3.7435   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    4.4064    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    3.9904    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    2.8607    3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    1.1767    3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    2.4476    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    0.3426    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.2943    3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.2552    3.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    1.2315    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    3.3591    5.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    3.1260    4.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    2.7457    5.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    0.7022    6.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.3489    5.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    1.2623    6.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448   -1.0025   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  8 31  1  0
  4  3  2  0
  9 10  1  0
  3  9  1  0
 18 19  1  0
 12 13  1  0
 13 14  1  0
 31 29  1  0
 29 30  2  0
 10 11  1  0
  4  5  1  0
 29 28  1  0
  3  2  1  0
 28 11  2  0
  2  1  1  0
  8  7  1  0
 20 21  1  0
 21 22  1  0
  6  4  1  0
 22 23  2  3
  9  8  2  0
 23 24  1  0
 28 26  1  0
 23 25  1  0
 11 12  1  0
 14 15  2  3
 18 20  1  0
 15 16  1  0
 20 26  2  0
 15 17  1  0
 18 12  2  0
 26 27  1  0
  6 36  1  0
  7 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 19 47  1  0
  5 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 27 57  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       4.149  -0.867  -2.792  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.821  -1.981  -1.959  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.660  -2.579  -2.382  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.778  -3.845  -2.965  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.002  -4.444  -3.080  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.666  -4.520  -3.453  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.412  -3.923  -3.350  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.289  -2.680  -2.723  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.395  -2.010  -2.210  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.271  -0.792  -1.594  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.495  -0.812  -0.455  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.112  -0.492   0.772  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.583  -0.135   0.844  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.842   1.303   0.474  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.291   2.303   1.259  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.494   3.686   0.696  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.620   2.180   2.721  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.317  -0.450   1.933  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.938  -0.125   3.111  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.062  -0.717   1.906  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.898  -0.712   3.171  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.282   0.682   3.596  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.052   1.295   4.774  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.524   2.710   5.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.353   0.687   5.959  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.653  -0.970   0.658  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.019  -1.133   0.635  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.882  -1.041  -0.519  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.581  -1.277  -1.795  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.720  -0.838  -1.946  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.000  -2.106  -2.742  0.00  0.00           O+0
HETATM   32  H   UNK     0       5.174  -0.566  -2.554  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.495  -0.013  -2.593  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.114  -1.135  -3.854  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.626  -3.861  -2.606  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.779  -5.494  -3.921  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.464  -4.422  -3.757  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.989  -0.392   1.827  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.150  -0.777   0.163  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.639   1.528  -0.573  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.242   3.744  -0.368  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.862   4.406   1.226  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.539   3.990   0.807  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.991   2.861   3.304  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.471   1.177   3.123  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.668   2.448   2.893  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.297   0.343   3.674  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.817  -1.294   3.030  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.350  -1.255   3.947  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.828   1.232   2.827  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.673   3.359   5.232  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.029   3.126   4.122  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.228   2.746   5.837  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.013   0.702   6.833  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.048  -0.349   5.802  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.452   1.262   6.198  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.345  -1.002  -0.284  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3    4    9    2                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   35                                                       
CONECT    6    7    4   36                                                  
CONECT    7    6    8   37                                                  
CONECT    8   31    7    9                                                  
CONECT    9   10    3    8                                                  
CONECT   10    9   11                                                       
CONECT   11   10   28   12                                                  
CONECT   12   13   11   18                                                  
CONECT   13   12   14   38   39                                             
CONECT   14   13   15   40                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   41   42   43                                             
CONECT   17   15   44   45   46                                             
CONECT   18   19   20   12                                                  
CONECT   19   18   47                                                       
CONECT   20   21   18   26                                                  
CONECT   21   20   22   48   49                                             
CONECT   22   21   23   50                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   51   52   53                                             
CONECT   25   23   54   55   56                                             
CONECT   26   28   20   27                                                  
CONECT   27   26   57                                                       
CONECT   28   29   11   26                                                  
CONECT   29   31   30   28                                                  
CONECT   30   29                                                            
CONECT   31    8   29                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   19                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   27                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
    4.1494   -0.8666   -2.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -1.9811   -1.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -2.5791   -2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -3.8455   -2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -4.4437   -3.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -4.5199   -3.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -3.9232   -3.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -2.6797   -2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -2.0096   -2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -0.7918   -1.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -0.8119   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116   -0.4916    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.1353    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    1.3032    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    2.3026    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    3.6856    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    2.1801    2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -0.4503    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -0.1253    3.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.7170    1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.7122    3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    0.6817    3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    1.2952    4.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    2.7097    5.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    0.6873    5.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -0.9699    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -1.1325    0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -1.0409   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -1.2769   -1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -0.8379   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -2.1060   -2.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741   -0.5657   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -0.0130   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -1.1350   -3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -3.8615   -2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -5.4936   -3.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -4.4218   -3.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893   -0.3924    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.7765    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.5282   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    3.7435   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    4.4064    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    3.9904    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    2.8607    3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    1.1767    3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    2.4476    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    0.3426    3.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.2943    3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.2552    3.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    1.2315    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    3.3591    5.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    3.1260    4.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    2.7457    5.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    0.7022    6.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.3489    5.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    1.2623    6.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448   -1.0025   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  8 31  1  0
  4  3  2  0
  9 10  1  0
  3  9  1  0
 18 19  1  0
 12 13  1  0
 13 14  1  0
 31 29  1  0
 29 30  2  0
 10 11  1  0
  4  5  1  0
 29 28  1  0
  3  2  1  0
 28 11  2  0
  2  1  1  0
  8  7  1  0
 20 21  1  0
 21 22  1  0
  6  4  1  0
 22 23  2  3
  9  8  2  0
 23 24  1  0
 28 26  1  0
 23 25  1  0
 11 12  1  0
 14 15  2  3
 18 20  1  0
 15 16  1  0
 20 26  2  0
 15 17  1  0
 18 12  2  0
 26 27  1  0
  6 36  1  0
  7 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 19 47  1  0
  5 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 27 57  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆O₇

Average Mass

426.4650 Da

Monoisotopic Mass

426.16785 Da

IUPAC Name

5,12,14-trihydroxy-4-methoxy-13,15-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

Traditional Name

5,12,14-trihydroxy-4-methoxy-13,15-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C2=C(OC(=O)C3=C(O2)C(=C(O[H])C(=C3O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C24H26O7/c1-12(2)6-8-14-19(26)15(9-7-13(3)4)21-18(20(14)27)24(28)30-17-11-10-16(25)22(29-5)23(17)31-21/h6-7,10-11,25-27H,8-9H2,1-5H3

InChI Key

AWIIRXKENONLES-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Garcinia brevipedicellata	KNApSAcK Database	22123792
Garcinia brevipedicellata (Clusiaceae)	JEOL database	Ngoupayo, J.,et al, Chem. Pharm. Bull. 56, 1466 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depsidone
Diaryl ether
Dihydroxybenzoic acid
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Alkyl aryl ether
Phenol
Dioxepine
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	4.45	ALOGPS
logP	6	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.82	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.94 m³·mol⁻¹	ChemAxon
Polarizability	45.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029852

Chemspider ID

28285617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ngoupayo, J.,et al. (2008). Ngoupayo, J.,et al, Chem. Pharm. Bull. 56, 1466 (2008). Chem. Pharm. Bull..

Showing NP-Card for brevipsidone D (NP0037579)

MOL for NP0037579 (brevipsidone D)

3D MOL for NP0037579 (brevipsidone D)

3D SDF for NP0037579 (brevipsidone D)

3D-SDF for NP0037579 (brevipsidone D)

PDB for NP0037579 (brevipsidone D)

3D PDB for NP0037579 (brevipsidone D)

SMILES for NP0037579 (brevipsidone D)

INCHI for NP0037579 (brevipsidone D)

Structure for NP0037579 (brevipsidone D)

3D Structure for NP0037579 (brevipsidone D)