NP-MRD: Showing NP-Card for 1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl]pentanedioate (NP0285982)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 14:22:38 UTC

Updated at

2022-09-09 14:22:38 UTC

NP-MRD ID

NP0285982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl]pentanedioate

Description

1,5-Dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-2,3-dihydro-1H-isoindol-2-yl]pentanedioate belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-2,3-dihydro-1H-isoindol-2-yl]pentanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092216222D          

 54 55  0  0  0  0            999 V2000
   -1.0705   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -4.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -4.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -2.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    0.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106   -2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481   -3.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    0.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6269    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644    1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769    2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019    2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    2.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3394    2.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519    3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519    2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -2.3941    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 17 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 36 52  2  0  0  0  0
 14 52  1  0  0  0  0
 52 53  1  0  0  0  0
 12 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END

     RDKit          3D

119120  0  0  0  0  0  0  0  0999 V2000
   -4.6706   10.2684   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447    9.5082    0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611    8.1772    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    7.7084   -0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    7.4069    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    6.1296    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    6.1725    0.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2704    6.9177   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    8.1870   -0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    6.3773   -1.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    7.1967   -3.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    4.7821    0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    4.1056    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    2.7427    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    1.6452    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    1.7327    1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    0.4564   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -0.6531   -0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -0.6543   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982   -1.7948   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -1.6046   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -0.2110   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610   -2.7908   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025   -3.0081    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -1.9513    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327   -1.9958    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4328   -0.7444    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5554   -3.1579    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3661   -3.7710    1.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707   -2.9224    2.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6959   -3.1678    2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1136   -4.3778    1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7000   -2.3119    2.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    0.3817   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -0.8353   -1.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183    1.4392   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468    1.3949   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    0.7401   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -0.1834   -1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111   -0.6408   -3.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237   -0.8099   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399   -2.2527   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854   -3.1343   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2637   -2.8889    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9503   -1.5832    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0347   -4.0658    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2826   -4.2219    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2094   -5.2652    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1644   -6.0924    1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1264   -6.2579    2.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3471   -7.0633    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    2.6473   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    3.9215   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    4.2529   -1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372    9.6621   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049   10.8606   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211   10.9953    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884    7.1776    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    8.0050    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    5.5854    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    5.4350    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    6.5818    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    7.1341   -3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    8.2593   -2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    6.9185   -3.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    4.0837    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    4.5877    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    2.5682    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -0.7211   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    0.3387   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -2.7908   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201   -0.1784   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    0.2943    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    0.4483   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228   -3.7082   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399   -2.8078   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -3.2457    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -3.9577    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332   -0.9962    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9247    0.1350    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704   -0.6782    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196   -0.5571    2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2974   -2.8175   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075   -3.9742    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9002   -4.6913    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6735   -4.2280    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0883   -2.0528    2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2297   -4.4392    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7748   -5.3167    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7067   -4.2858    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4517   -2.9656    3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1946   -1.6700    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1854   -1.6255    3.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -1.1012   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901    0.8150   -3.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    2.4239   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    1.0415   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    0.1960   -3.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606   -1.4191   -3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122   -0.9811   -3.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031   -0.2881   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618   -0.4798   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -2.3449   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367   -2.6685   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7435   -4.2136   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3919   -1.3674   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8896   -1.6751    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3969   -0.7607    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1748   -3.6853    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3683   -4.9271    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8407   -3.2315    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9543   -4.3640   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1409   -5.3690   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4604   -7.0606    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0281   -5.3636    3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1753   -6.6555    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0690   -8.0454    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2024   -6.5865    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5788   -7.1311    2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 17 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 36 52  2  0
 52 53  1  0
 53 54  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 53 12  1  0
 52 14  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  1
 13 66  1  0
 13 67  1  0
 16 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 22 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 27 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 32 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 33 93  1  0
 35 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 40 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 41102  1  0
 42103  1  0
 42104  1  0
 43105  1  0
 45106  1  0
 45107  1  0
 45108  1  0
 46109  1  0
 46110  1  0
 47111  1  0
 47112  1  0
 48113  1  0
 50114  1  0
 50115  1  0
 50116  1  0
 51117  1  0
 51118  1  0
 51119  1  0
 11 63  1  0
 11 64  1  0
 11 65  1  0
M  END


  Mrv1652309092216222D          

 54 55  0  0  0  0            999 V2000
   -1.0705   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -4.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -4.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -2.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    0.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106   -2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481   -3.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7481   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    0.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6269    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644    1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769    2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019    2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    2.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3394    2.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519    3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519    2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -2.3941    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 17 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 36 52  2  0  0  0  0
 14 52  1  0  0  0  0
 52 53  1  0  0  0  0
 12 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0285982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC(N1CC2=C(O)C(OCC=C(C)CCC=C(C)CCC=C(C)C)=C(O)C(CC=C(C)CCC=C(C)CCC=C(C)C)=C2C1=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C45H65NO8/c1-30(2)15-11-17-32(5)19-13-21-34(7)23-24-36-40-37(29-46(44(40)50)38(45(51)53-10)25-26-39(47)52-9)42(49)43(41(36)48)54-28-27-35(8)22-14-20-33(6)18-12-16-31(3)4/h15-16,19-20,23,27,38,48-49H,11-14,17-18,21-22,24-26,28-29H2,1-10H3

> <INCHI_KEY>
NSYSGTRMMZYMLS-UHFFFAOYSA-N

> <FORMULA>
C45H65NO8

> <MOLECULAR_WEIGHT>
748.014

> <EXACT_MASS>
747.471018057

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
88.39618399447457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-2,3-dihydro-1H-isoindol-2-yl]pentanedioate

> <JCHEM_LOGP>
9.97171878066667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.170190663124357

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.776757098788668

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5373331625215898

> <JCHEM_POLAR_SURFACE_AREA>
122.60000000000002

> <JCHEM_REFRACTIVITY>
223.3879000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3H-isoindol-2-yl]pentanedioate

> <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      -1.998  -7.208   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.665  -6.438   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.669  -7.208   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.669  -8.748   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.003  -6.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.336  -7.208   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.670  -6.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.004  -7.208   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.004  -8.748   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.338  -6.438   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.671  -7.208   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.670  -4.898   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.424  -3.993   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.900  -2.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.130  -1.195   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.590  -1.195   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.900   0.139   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.130   1.472   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.590   1.472   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.820   0.139   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.720   0.139   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.490   1.472   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.490  -1.195   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.030  -1.195   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.800  -2.529   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.340  -2.529   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.110  -1.195   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.110  -3.862   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.650  -3.862   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.420  -5.196   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.960  -5.196   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.730  -6.530   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.730  -3.862   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.440   0.139   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.210   1.472   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.210  -1.195   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.750  -1.195   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.520   0.139   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.060   0.139   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.830  -1.195   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.830   1.472   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.370   1.472   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.140   2.806   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.680   2.806   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.450   1.472   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.450   4.140   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.990   4.140   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.760   5.474   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.300   5.474   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.070   6.807   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.070   4.140   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.440  -2.529   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.916  -3.993   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.381  -4.469   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    7   13   53                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   52                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   34                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   17   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   52                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   36   14   53                                                  
CONECT   53   52   12   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

View in JSmol

Synonyms

Value	Source
1,5-Dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-2,3-dihydro-1H-isoindol-2-yl]pentanedioic acid	Generator

Chemical Formula

C₄₅H₆₅NO₈

Average Mass

748.0140 Da

Monoisotopic Mass

747.47102 Da

IUPAC Name

1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-2,3-dihydro-1H-isoindol-2-yl]pentanedioate

Traditional Name

1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3H-isoindol-2-yl]pentanedioate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(N1CC2=C(O)C(OCC=C(C)CCC=C(C)CCC=C(C)C)=C(O)C(CC=C(C)CCC=C(C)CCC=C(C)C)=C2C1=O)C(=O)OC

InChI Identifier

InChI=1S/C45H65NO8/c1-30(2)15-11-17-32(5)19-13-21-34(7)23-24-36-40-37(29-46(44(40)50)38(45(51)53-10)25-26-39(47)52-9)42(49)43(41(36)48)54-28-27-35(8)22-14-20-33(6)18-12-16-31(3)4/h15-16,19-20,23,27,38,48-49H,11-14,17-18,21-22,24-26,28-29H2,1-10H3

InChI Key

NSYSGTRMMZYMLS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Farsesane sesquiterpenoid
Sesquiterpenoid
Alpha-amino acid ester
Indolyl carboxylic acid derivative
Isoindolone
Isoindole or derivatives
Isoindole
Isoindoline
Indole
Fatty acid methyl ester
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Methyl ester
Tertiary carboxylic acid amide
Lactam
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.97	ChemAxon
pKa (Strongest Acidic)	8.78	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.6 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	223.39 m³·mol⁻¹	ChemAxon
Polarizability	88.4 Å³	ChemAxon
Number of Rings	2	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

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

163003989

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl]pentanedioate (NP0285982)

MOL for NP0285982 (1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl]pentanedioate)

3D MOL for NP0285982 (1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl]pentanedioate)

3D SDF for NP0285982 (1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl]pentanedioate)

3D-SDF for NP0285982 (1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl]pentanedioate)

PDB for NP0285982 (1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl]pentanedioate)

3D PDB for NP0285982 (1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl]pentanedioate)

SMILES for NP0285982 (1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl]pentanedioate)

INCHI for NP0285982 (1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl]pentanedioate)

Structure for NP0285982 (1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl]pentanedioate)

3D Structure for NP0285982 (1,5-dimethyl 2-[4,6-dihydroxy-1-oxo-7-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl]pentanedioate)