NP-MRD: Showing NP-Card for artelastin (NP0225232)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 03:54:09 UTC

Updated at

2022-09-06 03:54:09 UTC

NP-MRD ID

NP0225232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

artelastin

Description

Artelastin belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, artelastin is considered to be a flavonoid lipid molecule. artelastin is found in Artocarpus elasticus. Artelastin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241521532D          

 36 39  0  0  0  0            999 V2000
    7.7356    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -0.3671    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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END

     RDKit          3D

 68 71  0  0  0  0  0  0  0  0999 V2000
    5.8800   -2.4728    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448   -2.9595    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574   -3.3288    2.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -3.0613    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -2.6966   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -1.6432   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -0.3240   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -0.0482   -1.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    0.6687   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    2.0879   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    2.9364   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    3.6642    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    3.6933   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    4.5111    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    0.3191   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    1.2533   -0.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112    0.9676   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011   -0.3015   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.3174   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   -2.4851    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -0.9829   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -1.9669   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -3.2559   -0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882   -0.6324    0.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2812   -1.7997   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -2.8387    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -2.8576    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667   -4.0086   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    0.4375    0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074    1.7218   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493    2.7631   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    4.0457   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204    5.0447   -0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349    4.3198   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    3.3098   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    2.0537   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -2.6978    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -3.1412   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7930   -1.4109   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -4.4245    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527   -2.7412    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -3.1670    3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -3.4241    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -3.6144   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314   -2.3077   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    0.8423   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    2.4649   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    2.2471   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    2.9298    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    2.7821   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681    4.5368   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    3.8521   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    4.6582    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    5.4794    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    3.9514    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -4.0160   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -0.9546    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -1.7614   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567   -3.7336    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346   -1.9623    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -2.8698    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663   -4.9153   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -4.0955   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877   -3.9537   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2795    2.5298    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3657    5.3072   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988    5.3172   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    3.4756   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6 22  2  0
 22 23  1  0
 22 21  1  0
 21 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 24  1  0
 24 29  1  0
 29 30  1  0
 30 36  2  0
 36 35  1  0
 35 34  2  0
 34 32  1  0
 32 33  1  0
 32 31  2  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 18 19  1  0
 19 20  2  0
 15  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
 19 21  1  0
 36 17  1  0
 31 30  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
 23 56  1  0
 24 57  1  1
 35 68  1  0
 34 67  1  0
 33 66  1  0
 31 65  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
  8 46  1  0
M  END


  Mrv1533004241521532D          

 36 39  0  0  0  0            999 V2000
    7.7356    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -0.3671    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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC3=C(C(OC4=C3C=CC(O)=C4)C=C(C)C)C2=O)C(CC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O6/c1-15(2)7-10-20-26(32)21(11-8-16(3)4)30-25(27(20)33)28(34)24-23(13-17(5)6)35-22-14-18(31)9-12-19(22)29(24)36-30/h7-9,12-14,23,31-33H,10-11H2,1-6H3

> <INCHI_KEY>
TVPZDSSZKMMCLB-UHFFFAOYSA-N

> <FORMULA>
C30H32O6

> <MOLECULAR_WEIGHT>
488.58

> <EXACT_MASS>
488.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.095494890888894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,8-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
7.060521427666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.832679974359696

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.162235656985251

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8225611800661055

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
144.52160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artelastin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      14.440   1.934   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.936   0.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.424   0.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.415   1.352   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.407  -1.558   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.383  -2.140   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.391  -3.304   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.887  -4.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.375  -5.051   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.895  -5.924   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.366   0.188   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.879   4.553   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.854   3.971   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.342   3.680   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.691   0.188   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.358   5.427   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.350   6.591   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.854   8.046   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.838   6.300   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.399   3.680   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.944  -0.685   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   35                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19    7   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   22   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    6                                                            
CONECT   36    2                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₂O₆

Average Mass

488.5800 Da

Monoisotopic Mass

488.21989 Da

IUPAC Name

1,3,8-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

Traditional Name

artelastin

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C2=C(OC3=C(C(OC4=C3C=CC(O)=C4)C=C(C)C)C2=O)C(CC=C(C)C)=C1O

InChI Identifier

InChI=1S/C30H32O6/c1-15(2)7-10-20-26(32)21(11-8-16(3)4)30-25(27(20)33)28(34)24-23(13-17(5)6)35-22-14-18(31)9-12-19(22)29(24)36-30/h7-9,12-14,23,31-33H,10-11H2,1-6H3

InChI Key

TVPZDSSZKMMCLB-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

Species Name	Source	Reference
Artocarpus elasticus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Polyol
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111538 )

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	5.36	ALOGPS
logP	7.06	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.16	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	144.52 m³·mol⁻¹	ChemAxon
Polarizability	55.1 Å³	ChemAxon
Number of Rings	4	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

399488

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for artelastin (NP0225232)

MOL for NP0225232 (artelastin)

3D MOL for NP0225232 (artelastin)

3D SDF for NP0225232 (artelastin)

3D-SDF for NP0225232 (artelastin)

PDB for NP0225232 (artelastin)

3D PDB for NP0225232 (artelastin)

SMILES for NP0225232 (artelastin)

INCHI for NP0225232 (artelastin)

Structure for NP0225232 (artelastin)

3D Structure for NP0225232 (artelastin)