NP-MRD: Showing NP-Card for angustifodilactone (NP0287610)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 16:51:32 UTC

Updated at

2022-09-09 16:51:32 UTC

NP-MRD ID

NP0287610

Secondary Accession Numbers

None

Natural Product Identification

Common Name

angustifodilactone

Description

Angustifodilactone A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. angustifodilactone is found in Kadsura angustifolia. Based on a literature review very few articles have been published on Angustifodilactone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092218512D          

 38 43  0  0  1  0            999 V2000
    0.8143   -2.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -1.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -0.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -0.8390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7148   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546   -0.6835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5250    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    0.2516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6055    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -0.3723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2254    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -0.3885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1978    0.2692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8556   -0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    0.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.9270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3752    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    2.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918    2.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8692    3.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8311    1.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5145    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393   -1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -1.1517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4173   -1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945   -1.3073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5241   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139   -2.2423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4436   -3.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -1.6185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  1  6  0  0  0
 21 18  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 21 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38  9  1  1  0  0  0
M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
   -6.3572    0.0229   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392    0.4355   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8255   -0.6121    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    1.6311    0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364    2.9219    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999    3.8249   -0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    3.3266    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510    2.5696    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    1.0630    0.4279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6946    0.5781    1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    0.5235    0.4749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5822    1.4194    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    0.8778    0.4669 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5968    1.5758   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -0.5933    0.1687 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8119   -1.3015    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -0.9611   -0.6805 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3483   -1.4727   -0.2099 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3076   -2.8050    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861   -1.8488   -1.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712   -0.5480    0.3473 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9715    0.4144   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    1.2140    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    1.4127    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1798    2.2218    1.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992    3.3232    2.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625    0.8103    2.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    0.9932    3.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    0.0702    1.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -2.0335   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -2.3480   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -0.9493   -0.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3284   -0.1503   -1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -0.8934    0.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.6217   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -0.8614   -1.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5920   -0.7910   -2.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    0.4796   -0.4724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7977    0.2363   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2973    0.6170   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6680   -1.0343   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780   -0.1480    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -1.2640    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6851   -1.2928    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697    4.3987    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    3.1194    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -0.3514    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    1.3112    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    2.1181   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    2.1461    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.0623    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    2.5397   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -2.3269    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -1.3250    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -0.6857    2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -0.0714   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -3.3373    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -2.7180    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   -3.5454    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -2.3795   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595   -1.2478    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.1409   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -0.1145   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7885    1.6483   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    2.6152    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554    1.6190    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    3.7177    3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -1.6579   -2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -2.9630   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -2.6552   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -3.1056   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    0.4941   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -0.8019   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    0.4982   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -1.4178    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -2.3365   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213   -2.3502    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079   -1.5492   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -1.7148   -2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    1.1936   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 20  1  6
 18 17  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  1
  9  8  1  1
  8  7  2  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 15 17  1  0
 29 21  1  0
 15 32  1  0
 11 34  1  0
  2 38  1  0
 11  9  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 17 56  1  6
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  1
 35 76  1  0
 35 77  1  0
 36 78  1  6
 37 79  1  0
 38 80  1  6
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  1
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
  8 46  1  0
  7 45  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
 21 61  1  1
 22 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
M  END


  Mrv1652309092218512D          

 38 43  0  0  1  0            999 V2000
    0.8143   -2.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -1.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -0.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -0.8390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7148   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546   -0.6835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5250    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    0.2516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6055    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -0.3723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2254    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -0.3885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1978    0.2692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8556   -0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    0.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.9270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3752    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    2.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918    2.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8692    3.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8311    1.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5145    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393   -1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -1.1517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4173   -1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945   -1.3073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5241   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139   -2.2423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4436   -3.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -1.6185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  1  6  0  0  0
 21 18  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 21 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38  9  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0287610

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@](O)([C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@@H]4[C@]5(C[C@@]35C[C@H](O)[C@]12C)C=CC(=O)OC4(C)C)[C@H]1CC=C(CO)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O8/c1-25(2)23-17(32)12-19-26(3)10-8-18(28(5,36)21-7-6-16(14-31)24(35)37-21)27(26,4)20(33)13-30(19)15-29(23,30)11-9-22(34)38-25/h6,9,11,17-21,23,31-33,36H,7-8,10,12-15H2,1-5H3/t17-,18-,19-,20-,21+,23-,26-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
AGZMSHUZAZHKKN-LDUYZNKBSA-N

> <FORMULA>
C30H42O8

> <MOLECULAR_WEIGHT>
530.658

> <EXACT_MASS>
530.287968312

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.35562159350295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,9S,10S,12S,13S,16S,17R,18S)-10,18-dihydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-(hydroxymethyl)-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.0^{1,3}.0^{3,9}.0^{13,17}]nonadec-4-en-6-one

> <JCHEM_LOGP>
1.411588322999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.376966490575484

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.663862486099056

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8495187884506574

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
139.60089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,9S,10S,12S,13S,16S,17R,18S)-10,18-dihydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-(hydroxymethyl)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.0^{1,3}.0^{3,9}.0^{13,17}]nonadec-4-en-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.520  -4.626   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.606  -3.534   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.429  -4.835   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.300  -2.718   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.123  -1.188   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.332  -0.683   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.209  -0.096   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.740  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.563  -1.566   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.068  -0.111   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.075  -1.276   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.580   0.179   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.092   0.470   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.597   1.925   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.100  -0.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.754   0.699   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.640  -0.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.569   0.503   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.797  -0.427   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.342   1.432   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.499   1.730   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.900   3.149   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.830   4.377   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.358   4.186   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.288   5.414   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.689   6.833   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.957   2.767   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.485   2.576   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.027   1.539   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.087  -2.199   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.823  -3.079   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.595  -2.150   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.246  -3.650   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.083  -2.440   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.578  -3.895   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.066  -4.186   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.561  -5.641   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.058  -3.021   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   38                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   38                                             
CONECT   10    9   11                                                       
CONECT   11   10    9   12   34                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   32                                             
CONECT   16   15                                                            
CONECT   17   15   18   30                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   21                                                       
CONECT   30   17   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   15   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   11   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    2    9                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₈

Average Mass

530.6580 Da

Monoisotopic Mass

530.28797 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@](O)([C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@@H]4[C@]5(C[C@@]35C[C@H](O)[C@]12C)C=CC(=O)OC4(C)C)[C@H]1CC=C(CO)C(=O)O1

InChI Identifier

InChI=1S/C30H42O8/c1-25(2)23-17(32)12-19-26(3)10-8-18(28(5,36)21-7-6-16(14-31)24(35)37-21)27(26,4)20(33)13-30(19)15-29(23,30)11-9-22(34)38-25/h6,9,11,17-21,23,31-33,36H,7-8,10,12-15H2,1-5H3/t17-,18-,19-,20-,21+,23-,26-,27-,28+,29+,30-/m0/s1

InChI Key

AGZMSHUZAZHKKN-LDUYZNKBSA-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
Kadsura angustifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dihydropyranone
Dicarboxylic acid or derivatives
Pyran
Cyclic alcohol
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

26385852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Angustifodilactone

METLIN ID

Not Available

PubChem Compound

51003490

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for angustifodilactone (NP0287610)

MOL for NP0287610 (angustifodilactone)

3D MOL for NP0287610 (angustifodilactone)

3D SDF for NP0287610 (angustifodilactone)

3D-SDF for NP0287610 (angustifodilactone)

PDB for NP0287610 (angustifodilactone)

3D PDB for NP0287610 (angustifodilactone)

SMILES for NP0287610 (angustifodilactone)

INCHI for NP0287610 (angustifodilactone)

Structure for NP0287610 (angustifodilactone)

3D Structure for NP0287610 (angustifodilactone)