NP-MRD: Showing NP-Card for 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid (NP0194490)

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Record Information

Version

2.0

Created at

2022-09-04 12:08:54 UTC

Updated at

2022-09-04 12:08:54 UTC

NP-MRD ID

NP0194490

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid

Description

3-(4-{[3-(Acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid is found in Alnus pendula. 3-(4-{[3-(Acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161520452D          

 49 52  0  0  0  0            999 V2000
    7.6722   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196   -2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -1.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -2.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -3.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -2.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137   -3.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -3.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -4.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -4.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -3.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -3.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713   -3.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -4.4962    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 30  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
    7.4044   -1.4366   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   -0.4063   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.5270   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -0.4412   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.5778   -0.0692 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0520    0.5506    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -1.7450    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.7417   -0.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6993   -2.0340   -1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -3.0552   -0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -2.2729    0.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5692   -2.4863    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.8774   -0.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2974    0.1587    0.6322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2504    1.3562    0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    2.5112    0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2145    3.0303    0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    3.4289   -1.2689 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8152    4.7619   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    5.2362   -2.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    3.4514   -1.8441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2178    4.2313   -3.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    4.1312   -0.8755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5306    3.9486   -1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    3.6182    0.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4069    4.7085    1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    5.2931    2.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    6.4486    3.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    4.8409    2.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017   -0.2013    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -1.6034    0.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6560   -1.7140    0.6645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1342   -0.5657   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043   -1.4326    1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -2.3293    3.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -1.9417    4.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7365   -0.9598    4.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503   -2.6652    5.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -2.9950    0.0728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5122   -3.0837   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293   -3.7655    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -2.4919   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -3.4737   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -2.8955   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -2.6637    0.2080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3869   -3.9945    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    0.7839   -2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234    1.0721   -3.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    2.0384   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -1.3350   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -2.3394   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -1.4178    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468    0.3549    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.5781   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -1.1466   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    0.2929    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.4372    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.7760    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -1.5265    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    0.0762   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001   -1.9186   -2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -2.3915   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -3.4838   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -3.8957   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -3.3190    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -1.5731    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -2.7781    2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385   -0.8498   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.1059    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670    2.3506    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    2.6935   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    5.5078   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    4.5721   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    6.1166   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    2.4566   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    5.0240   -2.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    5.2208   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    3.8222   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183    3.3866    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    6.0901    3.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9907    7.1412    3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0899    0.0180   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3738   -3.8202    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9198   -4.2610    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7062   -3.3246   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9604   -1.7987   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2702   -4.5823   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -3.1979   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -1.9618   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -3.6121   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3494   -4.4150    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 81  1  0
 28 82  1  0
M  END


  Mrv1533004161520452D          

 49 52  0  0  0  0            999 V2000
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    0.8302   -2.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6853    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3693    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8875   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -3.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -3.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713   -3.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -4.4962    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 30  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CCC(C)(O)C1CCC2(C)C1C(CC1C(C)(CCC(O)=O)C(CCC21C)C(C)=C)OC1OC(CO)C(O)C(O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O10/c1-21(2)23(5)11-18-39(10,46)26-13-17-38(9)31(26)27(48-35-34(47-24(6)41)33(45)32(44)28(20-40)49-35)19-29-36(7,15-14-30(42)43)25(22(3)4)12-16-37(29,38)8/h21,25-29,31-35,40,44-46H,3,5,11-20H2,1-2,4,6-10H3,(H,42,43)

> <INCHI_KEY>
VLPVUIRIUAFQJG-UHFFFAOYSA-N

> <FORMULA>
C39H64O10

> <MOLECULAR_WEIGHT>
692.931

> <EXACT_MASS>
692.449948261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
77.66213589499345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.718351274999998

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.691982416837263

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6350672926148455

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9013188382363584

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
184.13230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      14.321  -3.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.145  -2.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.418  -0.500   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.696  -2.537   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.423  -4.053   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.520  -1.543   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.071  -2.064   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.895  -1.070   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.889   0.106   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.901  -2.246   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.719  -0.076   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.832   1.460   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.406   2.042   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.412   0.866   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.742   2.253   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.223  -0.443   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.495  -1.800   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.956  -1.848   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.145  -0.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.606  -0.587   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.824  -1.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.920  -2.095   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.228  -3.121   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.087  -4.628   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.550  -5.110   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.061  -5.655   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.206   0.722   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.522   2.079   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.062   2.127   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.873   0.818   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.146   2.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.745   0.674   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.556   1.983   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.473  -0.683   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.307  -3.109   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.579  -4.466   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.040  -4.514   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.312  -5.871   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.772  -5.919   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.044  -7.276   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.123  -7.180   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.395  -8.537   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.662  -7.132   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.473  -8.441   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.390  -5.775   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.929  -5.727   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.741  -7.036   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.280  -6.988   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.013  -8.393   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   30                                             
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21   22   27                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   14   19   31                                             
CONECT   31   30                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   17   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Value	Source
3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoate	Generator

Chemical Formula

C₃₉H₆₄O₁₀

Average Mass

692.9310 Da

Monoisotopic Mass

692.44995 Da

IUPAC Name

3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CCC(C)(O)C1CCC2(C)C1C(CC1C(C)(CCC(O)=O)C(CCC21C)C(C)=C)OC1OC(CO)C(O)C(O)C1OC(C)=O

InChI Identifier

InChI=1S/C39H64O10/c1-21(2)23(5)11-18-39(10,46)26-13-17-38(9)31(26)27(48-35-34(47-24(6)41)33(45)32(44)28(20-40)49-35)19-29-36(7,15-14-30(42)43)25(22(3)4)12-16-37(29,38)8/h21,25-29,31-35,40,44-46H,3,5,11-20H2,1-2,4,6-10H3,(H,42,43)

InChI Key

VLPVUIRIUAFQJG-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
Alnus pendula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Glycosyl compound
O-glycosyl compound
Carbocyclic fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
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
logP	4.18	ALOGPS
logP	4.72	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	184.13 m³·mol⁻¹	ChemAxon
Polarizability	77.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

14707637

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid (NP0194490)

MOL for NP0194490 (3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid)

3D MOL for NP0194490 (3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid)

3D SDF for NP0194490 (3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid)

3D-SDF for NP0194490 (3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid)

PDB for NP0194490 (3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid)

3D PDB for NP0194490 (3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid)

SMILES for NP0194490 (3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid)

INCHI for NP0194490 (3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid)

Structure for NP0194490 (3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid)

3D Structure for NP0194490 (3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoic acid)