NP-MRD: Showing NP-Card for Dodovisone A (NP0139874)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 20:14:40 UTC

Updated at

2022-06-29 20:14:40 UTC

NP-MRD ID

NP0139874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dodovisone A

Description

5,7-Dihydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3,6-dimethoxy-4H-chromen-4-one belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position. Based on a literature review very few articles have been published on 5,7-dihydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3,6-dimethoxy-4H-chromen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222142D          

 35 38  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 35  1  0  0  0  0
M  END

     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
    8.6677   -0.4461    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722   -0.1414    0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965   -0.2917    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -1.4282   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6283   -2.5286   -0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   -1.5400   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.4375    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -0.5469    0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    0.4035    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    0.0645    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.9713    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    0.5580    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    1.5883    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349    1.8631   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661    3.0629   -1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018    4.2141   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671    3.2375   -2.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.7684    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -1.6984    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -1.2648    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -3.1548   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -3.3740    0.3847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5810   -4.6904    0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -2.4608   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5591   -2.8173   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138   -2.5483   -1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -1.1337   -0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    1.5682    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    2.6267    1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    2.8285    2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824    1.7474    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    2.8330    1.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387    0.7392    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043    0.8040    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589    1.9141    1.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836   -0.7715    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2304   -1.1875    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8575    0.5137    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -3.3999   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -2.4480   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    2.0266    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    1.1418    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438    2.5166    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525    1.0072   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090    4.4888    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    5.1171   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    4.0234   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892    2.3939   -3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    4.2076   -3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    3.2251   -3.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -2.0273    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -3.7624    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452   -3.4689   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -3.0281    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -5.1867    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9880   -3.0263   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0508   -1.9584    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889   -3.7274    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927   -3.5533   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -1.8083   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090   -2.3010   -2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    3.4927    3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    3.1523    2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    1.8299    3.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    2.7650    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 34  2  0
 34 35  1  0
 34 33  1  0
 33  7  2  0
  7  8  1  0
  8  9  1  0
  9 28  2  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
  9 10  1  0
 10 20  2  0
 20 19  1  0
 19 18  2  0
 18 27  1  0
 27 24  1  0
 24 25  1  0
 24 26  1  0
 24 22  1  0
 22 23  1  0
 22 21  1  0
 18 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 12 11  2  0
  7  6  1  0
  6  4  2  0
  4  5  1  0
  4  3  1  0
 31 33  1  0
 11 10  1  0
 21 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 35 65  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 20 51  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 22 54  1  1
 23 55  1  0
 21 52  1  0
 21 53  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 11 41  1  0
  6 40  1  0
  5 39  1  0
M  END


  Mrv1652306292222142D          

 35 38  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C2=C(OC(=C(OC)C2=O)C2=CC3=C(OC(C)(C)C(O)C3)C(CC=C(C)C)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O8/c1-13(2)7-8-14-9-15(10-16-11-19(29)27(3,4)35-23(14)16)24-26(33-6)22(31)20-18(34-24)12-17(28)25(32-5)21(20)30/h7,9-10,12,19,28-30H,8,11H2,1-6H3

> <INCHI_KEY>
ZHPHZLCBPQPVKW-UHFFFAOYSA-N

> <FORMULA>
C27H30O8

> <MOLECULAR_WEIGHT>
482.529

> <EXACT_MASS>
482.194067926

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.29546882605588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3,6-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.396187222

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.48439646668886

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.911611331767167

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3206269991304103

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
133.14989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-1-benzopyran-6-yl]-3,6-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.207   3.904   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.484   5.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16   17                                             
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18    7   19   24                                                  
CONECT   19   18   20   33                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   18                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   22   29                                                  
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30                                                            
CONECT   32   26                                                            
CONECT   33   19   34                                                       
CONECT   34   33                                                            
CONECT   35    2                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₈

Average Mass

482.5290 Da

Monoisotopic Mass

482.19407 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(OC(=C(OC)C2=O)C2=CC3=C(OC(C)(C)C(O)C3)C(CC=C(C)C)=C2)C=C1O

InChI Identifier

InChI=1S/C27H30O8/c1-13(2)7-8-14-9-15(10-16-11-19(29)27(3,4)35-23(14)16)24-26(33-6)22(31)20-18(34-24)12-17(28)25(32-5)21(20)30/h7,9-10,12,19,28-30H,8,11H2,1-6H3

InChI Key

ZHPHZLCBPQPVKW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

3'-prenylated flavones

Alternative Parents

Substituents

3'-prenylated flavone
Pyranoflavonoid
6-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
3-methoxychromone
2,2-dimethyl-1-benzopyran
Chromone
1-benzopyran
Benzopyran
Chromane
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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

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

62782735

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129713949

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dodovisone A (NP0139874)

MOL for NP0139874 (Dodovisone A)

3D MOL for NP0139874 (Dodovisone A)

3D SDF for NP0139874 (Dodovisone A)

3D-SDF for NP0139874 (Dodovisone A)

PDB for NP0139874 (Dodovisone A)

3D PDB for NP0139874 (Dodovisone A)

SMILES for NP0139874 (Dodovisone A)

INCHI for NP0139874 (Dodovisone A)

Structure for NP0139874 (Dodovisone A)

3D Structure for NP0139874 (Dodovisone A)