NP-MRD: Showing NP-Card for Cryptoporic acid E (NP0063443)

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Record Information

Version

2.0

Created at

2022-04-28 07:51:31 UTC

Updated at

2024-09-03 04:15:33 UTC

NP-MRD ID

NP0063443

Natural Product DOI

https://doi.org/10.57994/0308

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptoporic acid E

Description

(3S,4S)-4-{[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-3-({[(1R,4aR,5S,8aR)-5-({[(2R,3S)-4-carboxy-1-methoxy-3-(methoxycarbonyl)-1-oxobutan-2-yl]oxy}methyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}carbonyl)-5-methoxy-5-oxopentanoic acid belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Cryptoporic acid E is found in Caloporus dichrous and Cryptoporus volvatus . Based on a literature review very few articles have been published on (3S,4S)-4-{[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-3-({[(1R,4aR,5S,8aR)-5-({[(2R,3S)-4-carboxy-1-methoxy-3-(methoxycarbonyl)-1-oxobutan-2-yl]oxy}methyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}carbonyl)-5-methoxy-5-oxopentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209512D          

 60 63  0  0  1  0            999 V2000
    2.2100   -7.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -8.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -7.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -6.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -6.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7896   -6.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6055   -7.0577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8170   -7.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -8.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -8.3472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3396   -9.1514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1281   -9.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122  -10.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007  -10.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078  -10.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -9.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807  -10.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -9.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577  -10.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -7.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -6.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -8.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -7.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -5.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -4.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -4.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -5.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3445   -4.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -4.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -5.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -4.2711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2728   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8129   -3.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -3.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -3.3357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9732   -3.4916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5133   -2.8679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2433   -2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -3.0238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5935   -3.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -4.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076   -2.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9031   -1.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0931   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -4.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -5.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -5.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -6.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -3.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -3.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -6.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 31  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 38 47  1  0  0  0  0
 44 48  1  6  0  0  0
 48 49  1  0  0  0  0
 44 50  1  1  0  0  0
 38 51  1  6  0  0  0
 34 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 33 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
  6 60  1  1  0  0  0
M  END

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
   -7.5026    0.8344    2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1131   -0.0266    1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2177   -1.5052    1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0802   -2.2016    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596   -1.5473   -0.7096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1587   -2.0781   -0.9203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1476   -3.5805   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6192   -1.9698   -2.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9211   -2.4885   -2.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1432   -1.4445    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0221    0.0282    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9071    0.6930   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6433   -0.0611   -0.7693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0612    0.3868   -2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5526    0.3467    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0951    1.7436    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807    2.0428    1.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435    1.2970    0.7530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5989    0.5125    2.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    0.7056    3.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -0.3665    2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -1.0396    3.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    2.1364    0.5165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7496    3.1063   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    4.2124   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488    4.4139    0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468    5.1234   -1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257    1.1021    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    0.0025   -0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    1.3551    0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    0.4590    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    1.1028    0.7987 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7806    1.2062    2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    2.4708    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    3.1287    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6144    2.1522    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    0.8521   -0.0639 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1850    1.0756   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233   -0.0038    0.0665 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8588    0.5832   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960   -0.3609   -0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0176    0.1825   -1.1822 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0715    0.1915   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1696    0.7194   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8661   -0.3320    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8077   -0.3462    2.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6208   -0.6696   -2.2372 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9343   -0.7682   -3.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555   -1.6269   -3.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625   -1.3315   -2.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980   -2.9033   -4.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0386   -2.0051   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7936   -3.0879   -2.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7159   -2.1483   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0915   -3.4270   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544   -0.5600    1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036   -0.2580    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -1.4825    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -0.6066    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.1748    0.5486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4448    1.9057    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8893    0.4562    3.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0720   -1.7862    2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   -1.7622    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846   -2.3372    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4568   -3.2338    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885   -1.9501   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2374   -4.0742   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3757   -3.8254    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9867   -4.0568   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9944   -2.5543   -3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7156   -0.9030   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5655   -1.7746   -2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1724   -1.7813   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9906    0.4654   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6572    1.6125    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2900    1.1570   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9548    0.2585   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176   -0.3531    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5896    1.8301   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8989    2.5203    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    0.6199   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -1.9566    3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -1.1970    3.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -0.4260    4.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    2.6636    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    3.5866   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    2.6250   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    6.1147   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -0.4920    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282209512D          

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M  END
> <DATABASE_ID>
NP0063443

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H](CC(O)=O)[C@@H](OC[C@H]1C(=C)CC[C@H]2[C@](C)(COC(=O)[C@@H](CC(O)=O)[C@H](OC[C@H]3C(=C)CC[C@H]4[C@](C)(CO)CCC[C@@]34C)C(=O)OC)CCC[C@@]12C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C45H68O15/c1-26-12-14-32-42(3,24-46)16-10-18-44(32,5)30(26)22-59-37(41(54)57-9)29(21-35(49)50)39(52)60-25-43(4)17-11-19-45(6)31(27(2)13-15-33(43)45)23-58-36(40(53)56-8)28(20-34(47)48)38(51)55-7/h28-33,36-37,46H,1-2,10-25H2,3-9H3,(H,47,48)(H,49,50)/t28-,29-,30-,31-,32-,33-,36+,37-,42-,43-,44-,45-/m0/s1

> <INCHI_KEY>
PCFMECNNYYMDRS-WJYGDMFJSA-N

> <FORMULA>
C45H68O15

> <MOLECULAR_WEIGHT>
849.024

> <EXACT_MASS>
848.45582149

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
91.38147861167485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-4-{[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-3-{[(1R,4aR,5S,8aR)-5-({[(2R,3S)-4-carboxy-1-methoxy-3-(methoxycarbonyl)-1-oxobutan-2-yl]oxy}methyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methyl carboxy}-5-methoxy-5-oxopentanoic acid

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.814646507333334

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.451089021175893

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.848802207968322

> <JCHEM_PKA_STRONGEST_BASIC>
-1.227079114017224

> <JCHEM_POLAR_SURFACE_AREA>
218.48999999999995

> <JCHEM_REFRACTIVITY>
215.43290000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-4-{[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-3-{[(1R,4aR,5S,8aR)-5-({[(2R,3S)-4-carboxy-1-methoxy-3-(methoxycarbonyl)-1-oxobutan-2-yl]oxy}methyl)-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl]methyl carboxy}-5-methoxy-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.125 -14.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.782 -15.724   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.597 -13.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.941 -12.268   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.813 -11.220   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.341 -11.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.997 -13.174   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.525 -13.627   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.182 -15.128   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.290 -15.581   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.634 -17.083   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.106 -17.536   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.449 -19.037   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.921 -19.490   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.321 -20.085   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.494 -18.131   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.151 -19.632   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.966 -17.678   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.094 -18.726   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.419 -14.533   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.075 -13.032   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.890 -14.986   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.019 -13.938   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.212 -10.625   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.556  -9.124   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.028  -8.671   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.156  -9.719   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.243  -8.628   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.677  -8.846   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.189  -9.137   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.693 -10.592   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.197  -7.973   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.709  -8.264   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.717  -7.100   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.230  -7.391   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.238  -6.227   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.750  -6.518   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.758  -5.353   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.254  -3.898   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.742  -3.607   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.734  -4.771   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.221  -4.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.270  -5.645   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.775  -7.100   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.766  -8.264   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.254  -7.973   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.614  -4.143   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.486  -3.095   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      20.707  -5.090   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.742  -7.682   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.213  -9.719   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.205 -10.883   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.726 -10.010   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      14.230 -11.465   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.693  -6.518   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.181  -6.227   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       7.172  -7.391   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       7.677  -4.771   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       1.869 -12.126   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7   24   60                                             
CONECT    7    6    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   10   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24    6   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    5   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   56                                                  
CONECT   34   33   35   52                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   47   51                                             
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37   43                                                  
CONECT   43   42                                                            
CONECT   44   39   45   48   50                                             
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   38                                                       
CONECT   48   44   49                                                       
CONECT   49   48                                                            
CONECT   50   44                                                            
CONECT   51   38                                                            
CONECT   52   34   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54                                                            
CONECT   56   33   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60    6                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

View in JSmol

Synonyms

Value	Source
(3S,4S)-4-{[(1S,4ar,5R,8ar)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-3-({[(1R,4ar,5S,8ar)-5-({[(2R,3S)-4-carboxy-1-methoxy-3-(methoxycarbonyl)-1-oxobutan-2-yl]oxy}methyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}carbonyl)-5-methoxy-5-oxopentanoate	Generator

Chemical Formula

C₄₅H₆₈O₁₅

Average Mass

849.0240 Da

Monoisotopic Mass

848.45582 Da

IUPAC Name

(3S,4S)-4-{[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-3-{[(1R,4aR,5S,8aR)-5-({[(2R,3S)-4-carboxy-1-methoxy-3-(methoxycarbonyl)-1-oxobutan-2-yl]oxy}methyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methyl carboxy}-5-methoxy-5-oxopentanoic acid

Traditional Name

(3S,4S)-4-{[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-3-{[(1R,4aR,5S,8aR)-5-({[(2R,3S)-4-carboxy-1-methoxy-3-(methoxycarbonyl)-1-oxobutan-2-yl]oxy}methyl)-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl]methyl carboxy}-5-methoxy-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H](CC(O)=O)[C@@H](OC[C@H]1C(=C)CC[C@H]2[C@](C)(COC(=O)[C@@H](CC(O)=O)[C@H](OC[C@H]3C(=C)CC[C@H]4[C@](C)(CO)CCC[C@@]34C)C(=O)OC)CCC[C@@]12C)C(=O)OC

InChI Identifier

InChI=1S/C45H68O15/c1-26-12-14-32-42(3,24-46)16-10-18-44(32,5)30(26)22-59-37(41(54)57-9)29(21-35(49)50)39(52)60-25-43(4)17-11-19-45(6)31(27(2)13-15-33(43)45)23-58-36(40(53)56-8)28(20-34(47)48)38(51)55-7/h28-33,36-37,46H,1-2,10-25H2,3-9H3,(H,47,48)(H,49,50)/t28-,29-,30-,31-,32-,33-,36+,37-,42-,43-,44-,45-/m0/s1

InChI Key

PCFMECNNYYMDRS-WJYGDMFJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Caloporus dichrous	-	KNApSAcK
Cryptoporus volvatus	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Monosaccharide
Methyl ester
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.76	ALOGPS
logP	4.81	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	218.49 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	215.43 m³·mol⁻¹	ChemAxon
Polarizability	91.38 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

162870500

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cryptoporic acid E (NP0063443)

MOL for NP0063443 (Cryptoporic acid E)

3D MOL for NP0063443 (Cryptoporic acid E)

3D SDF for NP0063443 (Cryptoporic acid E)

3D-SDF for NP0063443 (Cryptoporic acid E)

PDB for NP0063443 (Cryptoporic acid E)

3D PDB for NP0063443 (Cryptoporic acid E)

SMILES for NP0063443 (Cryptoporic acid E)

INCHI for NP0063443 (Cryptoporic acid E)

Structure for NP0063443 (Cryptoporic acid E)

3D Structure for NP0063443 (Cryptoporic acid E)