NP-MRD: Showing NP-Card for Ustilaginoidin O (NP0013908)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 23:12:07 UTC

Updated at

2021-07-15 17:15:48 UTC

NP-MRD ID

NP0013908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ustilaginoidin O

Provided By

NPAtlas

Description

Ustilaginoidin O is found in Ustilaginoidea virens. Based on a literature review very few articles have been published on Ustilaginoidin O.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119513D          

 61 66  0  0  0  0            999 V2000
    3.8447    2.1366    2.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.8651    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    0.9288    1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.6801   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -0.3332   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -0.6193   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -1.6543   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -2.3759   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -3.5066   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -3.9813   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -4.1690    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -3.7286    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -4.4201    2.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -2.6016    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -2.1113    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   -2.6673    2.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -0.9543    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.3251   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.8117   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -1.9425   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    0.8151   -0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    1.4425   -0.0967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5652    2.5451    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731    0.5005    0.5992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0382   -0.4080    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -0.7221    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -1.9474   -3.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -2.8709   -3.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -1.2553   -4.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -0.2078   -3.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    0.4110   -5.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.0847   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    1.1231   -2.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    1.8045   -3.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    1.4031   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    2.3914   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    3.1400   -1.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543    2.6124    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    3.6861    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    1.4195    3.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    3.1512    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    2.0833    3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -0.8881    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -4.7944   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -5.0704    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -5.2433    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -3.3979    3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -0.3077   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088    1.9142   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    2.0798    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048    3.1117    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    3.1938    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409    1.1088    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425   -0.1284   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.5004   -5.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    1.1024   -5.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    2.4901   -3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    3.8715   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    4.6917    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    3.7164    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    3.4402    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38  2  2  0  0  0  0
 35  4  1  0  0  0  0
 32  6  1  0  0  0  0
 20  8  1  0  0  0  0
 20 14  1  0  0  0  0
 25 17  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 13 46  1  0  0  0  0
 16 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  6  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 29 55  1  0  0  0  0
 31 56  1  0  0  0  0
 34 57  1  0  0  0  0
 37 58  1  0  0  0  0
 39 59  1  0  0  0  0
 39 60  1  0  0  0  0
 39 61  1  0  0  0  0
M  END

     RDKit          3D

 61 66  0  0  0  0  0  0  0  0999 V2000
    3.8447    2.1366    2.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.8651    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    0.9288    1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.6801   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -0.3332   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -0.6193   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -1.6543   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -2.3759   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -3.5066   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -3.9813   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -4.1690    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -3.7286    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -4.4201    2.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -2.6016    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -2.1113    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   -2.6673    2.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -0.9543    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.3251   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.8117   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -1.9425   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    0.8151   -0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    1.4425   -0.0967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5652    2.5451    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731    0.5005    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382   -0.4080    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -0.7221    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -1.9474   -3.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -2.8709   -3.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -1.2553   -4.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -0.2078   -3.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    0.4110   -5.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.0847   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    1.1231   -2.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    1.8045   -3.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    1.4031   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    2.3914   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    3.1400   -1.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543    2.6124    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    3.6861    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    1.4195    3.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    3.1512    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    2.0833    3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -0.8881    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -4.7944   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -5.0704    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -5.2433    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -3.3979    3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -0.3077   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088    1.9142   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    2.0798    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048    3.1117    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    3.1938    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409    1.1088    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425   -0.1284   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.5004   -5.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    1.1024   -5.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    2.4901   -3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    3.8715   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    4.6917    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    3.7164    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    3.4402    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
  7 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  2  2  0
 35  4  1  0
 32  6  1  0
 20  8  1  0
 20 14  1  0
 25 17  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 16 47  1  0
 19 48  1  0
 22 49  1  6
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 29 55  1  0
 31 56  1  0
 34 57  1  0
 37 58  1  0
 39 59  1  0
 39 60  1  0
 39 61  1  0
M  END


  Mrv1652306242119513D          

 61 66  0  0  0  0            999 V2000
    3.8447    2.1366    2.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.8651    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    0.9288    1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.6801   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -0.3332   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -0.6193   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -1.6543   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -2.3759   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -3.5066   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -3.9813   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -4.1690    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -3.7286    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -4.4201    2.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -2.6016    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -2.1113    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   -2.6673    2.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -0.9543    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.3251   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.8117   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -1.9425   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    0.8151   -0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    1.4425   -0.0967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5652    2.5451    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731    0.5005    0.5992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0382   -0.4080    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -0.7221    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -1.9474   -3.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -2.8709   -3.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -1.2553   -4.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -0.2078   -3.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    0.4110   -5.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.0847   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    1.1231   -2.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    1.8045   -3.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    1.4031   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    2.3914   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    3.1400   -1.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543    2.6124    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    3.6861    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    1.4195    3.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    3.1512    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    2.0833    3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -0.8881    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -4.7944   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -5.0704    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -5.2433    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -3.3979    3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -0.3077   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088    1.9142   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    2.0798    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048    3.1117    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    3.1938    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409    1.1088    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425   -0.1284   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.5004   -5.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    1.1024   -5.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    2.4901   -3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    3.8715   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    4.6917    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    3.7164    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    3.4402    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38  2  2  0  0  0  0
 35  4  1  0  0  0  0
 32  6  1  0  0  0  0
 20  8  1  0  0  0  0
 20 14  1  0  0  0  0
 25 17  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 13 46  1  0  0  0  0
 16 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  6  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 29 55  1  0  0  0  0
 31 56  1  0  0  0  0
 34 57  1  0  0  0  0
 37 58  1  0  0  0  0
 39 59  1  0  0  0  0
 39 60  1  0  0  0  0
 39 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=O)C(=C2C([H])=C3OC(=C(C(O[H])=C3C(O[H])=C12)C([H])([H])[H])C([H])([H])[H])C1=C(O[H])C([H])=C(O[H])C2=C(O[H])C3=C(O[C@]([H])(C([H])([H])[H])C([H])([H])C3=O)C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H22O10/c1-9-4-14(30)25-19(38-9)5-12-21(15(31)7-17(33)23(12)28(25)36)22-13-6-20-26(27(35)10(2)11(3)39-20)29(37)24(13)18(34)8-16(22)32/h5-9,31,33-37H,4H2,1-3H3/t9-/m1/s1

> <INCHI_KEY>
LKPYTSCQUKSTQT-UHFFFAOYSA-N

> <FORMULA>
C29H22O10

> <MOLECULAR_WEIGHT>
530.485

> <EXACT_MASS>
530.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
53.69839557052531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6-trihydroxy-2,3-dimethyl-9-[(2R)-5,6,8-trihydroxy-2-methyl-4-oxo-2H,3H,4H-naphtho[2,3-b]pyran-9-yl]-8H-cyclohexa[g]chromen-8-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.5604884086666666

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.668845137162159

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.000721892897467

> <JCHEM_PKA_STRONGEST_BASIC>
2.6259445660031178

> <JCHEM_POLAR_SURFACE_AREA>
173.97999999999996

> <JCHEM_REFRACTIVITY>
145.6837

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6-trihydroxy-2,3-dimethyl-9-[(2R)-5,6,8-trihydroxy-2-methyl-4-oxo-2H,3H-naphtho[2,3-b]pyran-9-yl]cyclohexa[g]chromen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 66  0  0  0  0  0  0  0  0999 V2000
    3.8447    2.1366    2.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.8651    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    0.9288    1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.6801   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -0.3332   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -0.6193   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -1.6543   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -2.3759   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -3.5066   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -3.9813   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -4.1690    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -3.7286    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -4.4201    2.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -2.6016    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -2.1113    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   -2.6673    2.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -0.9543    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.3251   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.8117   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -1.9425   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    0.8151   -0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    1.4425   -0.0967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5652    2.5451    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731    0.5005    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382   -0.4080    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -0.7221    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -1.9474   -3.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -2.8709   -3.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -1.2553   -4.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -0.2078   -3.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    0.4110   -5.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.0847   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    1.1231   -2.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    1.8045   -3.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    1.4031   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    2.3914   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    3.1400   -1.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543    2.6124    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    3.6861    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    1.4195    3.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    3.1512    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    2.0833    3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -0.8881    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -4.7944   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -5.0704    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -5.2433    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -3.3979    3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -0.3077   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088    1.9142   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    2.0798    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048    3.1117    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    3.1938    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409    1.1088    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425   -0.1284   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.5004   -5.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    1.1024   -5.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    2.4901   -3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    3.8715   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    4.6917    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    3.7164    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    3.4402    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
  7 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  2  2  0
 35  4  1  0
 32  6  1  0
 20  8  1  0
 20 14  1  0
 25 17  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 16 47  1  0
 19 48  1  0
 22 49  1  6
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 29 55  1  0
 31 56  1  0
 34 57  1  0
 37 58  1  0
 39 59  1  0
 39 60  1  0
 39 61  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.845   2.137   2.990  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.544   1.865   1.540  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.711   0.929   1.181  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.438   0.680  -0.088  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.541  -0.333  -0.364  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.234  -0.619  -1.654  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.321  -1.654  -1.859  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.260  -2.376  -0.737  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.305  -3.507  -0.194  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.482  -3.981  -0.743  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.264  -4.169   0.867  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.445  -3.729   1.449  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.993  -4.420   2.519  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.032  -2.602   0.928  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.204  -2.111   1.458  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.866  -2.667   2.502  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.800  -0.954   0.918  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.198  -0.325  -0.141  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.021  -0.812  -0.679  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.443  -1.942  -0.147  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.809   0.815  -0.655  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.932   1.442  -0.097  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.565   2.545   0.881  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.873   0.500   0.599  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.038  -0.408   1.453  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.366  -0.722   2.625  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.008  -1.947  -3.167  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.812  -2.871  -3.447  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.566  -1.255  -4.214  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.492  -0.208  -3.986  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.984   0.411  -5.095  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.804   0.085  -2.682  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.722   1.123  -2.450  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.273   1.805  -3.466  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.024   1.403  -1.131  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.902   2.391  -0.787  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.514   3.140  -1.764  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.154   2.612   0.564  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.107   3.686   0.912  0.00  0.00           C+0
HETATM   40  H   UNK     0       3.252   1.420   3.601  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.495   3.151   3.273  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.917   2.083   3.188  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.092  -0.888   0.457  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.931  -4.794  -0.389  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.182  -5.070   1.303  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.521  -5.243   2.865  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.805  -3.398   3.104  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.560  -0.308  -1.510  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.509   1.914  -0.934  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.267   2.080   1.833  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.505   3.112   1.077  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.778   3.194   0.437  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.541   1.109   1.243  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.442  -0.128  -0.113  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.308  -1.500  -5.227  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.577   1.102  -5.338  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.861   2.490  -3.713  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.163   3.872  -1.502  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.757   4.692   0.583  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.247   3.716   2.013  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.098   3.440   0.460  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6   43                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   44                                                       
CONECT   11    9   12   45                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   46                                                       
CONECT   14   12   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   47                                                       
CONECT   17   15   18   25                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20   48                                                  
CONECT   20   19    8   14                                                  
CONECT   21   18   22                                                       
CONECT   22   21   23   24   49                                             
CONECT   23   22   50   51   52                                             
CONECT   24   22   25   53   54                                             
CONECT   25   24   26   17                                                  
CONECT   26   25                                                            
CONECT   27    7   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   55                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   56                                                       
CONECT   32   30   33    6                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   57                                                       
CONECT   35   33   36    4                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   58                                                       
CONECT   38   36   39    2                                                  
CONECT   39   38   59   60   61                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   16                                                            
CONECT   48   19                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   29                                                            
CONECT   56   31                                                            
CONECT   57   34                                                            
CONECT   58   37                                                            
CONECT   59   39                                                            
CONECT   60   39                                                            
CONECT   61   39                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

RDKit          3D

61 66  0  0  0  0  0  0  0  0999 V2000
    3.8447    2.1366    2.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.8651    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    0.9288    1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.6801   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -0.3332   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343   -0.6193   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210   -1.6543   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -2.3759   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -3.5066   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -3.9813   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -4.1690    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -3.7286    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -4.4201    2.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -2.6016    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -2.1113    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   -2.6673    2.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -0.9543    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.3251   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.8117   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -1.9425   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    0.8151   -0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    1.4425   -0.0967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5652    2.5451    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731    0.5005    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382   -0.4080    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -0.7221    2.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -1.9474   -3.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -2.8709   -3.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -1.2553   -4.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -0.2078   -3.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    0.4110   -5.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.0847   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    1.1231   -2.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    1.8045   -3.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    1.4031   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    2.3914   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    3.1400   -1.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543    2.6124    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    3.6861    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    1.4195    3.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    3.1512    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    2.0833    3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -0.8881    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -4.7944   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -5.0704    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -5.2433    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -3.3979    3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -0.3077   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088    1.9142   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    2.0798    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048    3.1117    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    3.1938    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409    1.1088    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425   -0.1284   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.5004   -5.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    1.1024   -5.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    2.4901   -3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    3.8715   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    4.6917    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    3.7164    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    3.4402    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
  7 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  2  2  0
 35  4  1  0
 32  6  1  0
 20  8  1  0
 20 14  1  0
 25 17  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
 10 44  1  0
 11 45  1  0
 13 46  1  0
 16 47  1  0
 19 48  1  0
 22 49  1  6
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 29 55  1  0
 31 56  1  0
 34 57  1  0
 37 58  1  0
 39 59  1  0
 39 60  1  0
 39 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₂₂O₁₀

Average Mass

530.4850 Da

Monoisotopic Mass

530.12130 Da

IUPAC Name

4,5,6-trihydroxy-2,3-dimethyl-9-[(2R)-5,6,8-trihydroxy-2-methyl-4-oxo-2H,3H,4H-naphtho[2,3-b]pyran-9-yl]-8H-cyclohexa[g]chromen-8-one

Traditional Name

4,5,6-trihydroxy-2,3-dimethyl-9-[(2R)-5,6,8-trihydroxy-2-methyl-4-oxo-2H,3H-naphtho[2,3-b]pyran-9-yl]cyclohexa[g]chromen-8-one

CAS Registry Number

Not Available

SMILES

CC1CC(=O)C2=C(O1)C=C1C(C(O)=CC(O)=C1C1=C3C=C4OC(C)=C(C)C(O)=C4C(O)=C3C(O)=CC1=O)=C2O

InChI Identifier

InChI=1S/C29H22O10/c1-9-4-14(30)25-19(38-9)5-12-21(15(31)7-17(33)23(12)28(25)36)22-13-6-20-26(27(35)10(2)11(3)39-20)29(37)24(13)18(34)8-16(22)32/h5-9,31,33-37H,4H2,1-3H3

InChI Key

LKPYTSCQUKSTQT-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ustilaginoidea virens	NPAtlas	25781489

Chemical Taxonomy

Classification

Not classified

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	2.47	ALOGPS
logP	2.56	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7	ChemAxon
pKa (Strongest Basic)	2.63	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	145.68 m³·mol⁻¹	ChemAxon
Polarizability	53.7 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003236

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137125390

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ustilaginoidin O (NP0013908)

MOL for NP0013908 (Ustilaginoidin O)

3D MOL for NP0013908 (Ustilaginoidin O)

3D SDF for NP0013908 (Ustilaginoidin O)

3D-SDF for NP0013908 (Ustilaginoidin O)

PDB for NP0013908 (Ustilaginoidin O)

3D PDB for NP0013908 (Ustilaginoidin O)

SMILES for NP0013908 (Ustilaginoidin O)

INCHI for NP0013908 (Ustilaginoidin O)

Structure for NP0013908 (Ustilaginoidin O)

3D Structure for NP0013908 (Ustilaginoidin O)