NP-MRD: Showing NP-Card for (1s,3r,6r,7r,10r,11s,14s,15r,16r)-14-{[(2s,4r,5s,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-15-yl acetate (NP0247629)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 09:32:55 UTC

Updated at

2022-09-07 09:32:55 UTC

NP-MRD ID

NP0247629

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,6r,7r,10r,11s,14s,15r,16r)-14-{[(2s,4r,5s,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-15-yl acetate

Description

Funingenoside L belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. (1s,3r,6r,7r,10r,11s,14s,15r,16r)-14-{[(2s,4r,5s,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-15-yl acetate is found in Parepigynum funingense. Based on a literature review very few articles have been published on Funingenoside L.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211322D          

 52 59  0  0  1  0            999 V2000
    7.6670    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0427    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6988    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6064    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9821    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0109   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3867   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5450   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5048    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    2.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    3.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5338    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3549   -0.3634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6352   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -2.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    2.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2018    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    2.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8261    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382    2.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9185    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    1.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0109    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2624    2.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0745    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    2.9852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5139    3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700    3.1304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8897    3.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  6  0  0  0
 15 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  6  0  0  0
 21 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
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 10 31  1  0  0  0  0
 15 31  1  0  0  0  0
 12 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  6  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END

     RDKit          3D

110117  0  0  0  0  0  0  0  0999 V2000
   -2.4829   -1.5386   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -0.4728   -0.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010    0.4279   -1.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8127    1.7392   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594    2.0247    0.3411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0433    1.6594    0.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    2.6533    0.8147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4298    2.2707    2.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.9789    2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    1.0166    1.0123 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9656    0.0446   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    2.4510    0.4922 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4141    2.6973   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719    2.2809    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557    0.8232    0.4533 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6717   -0.0105   -0.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -0.0547    0.3058 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0777    0.3747    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943   -0.4284    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758   -1.7149    1.2247 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6955   -2.8782    0.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1573   -3.1878    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   -4.0150   -0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417   -3.8310   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682   -4.4539   -2.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822   -2.7481   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -1.3620    1.0617 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8908   -2.3984    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -1.0915    2.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -0.5080    2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    0.7393    1.5557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948    2.8095   -0.1600 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7716    2.0697   -1.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    2.5728   -2.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    1.6291   -3.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618    3.8092   -2.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    1.3163    1.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    1.6083    0.8401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4721    1.2705    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    0.7767   -0.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4640   -0.3912    0.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7484   -0.6108   -0.3986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6900   -0.5597    0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9066   -0.2565    0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8766    0.1654    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0947    0.4685    0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3913   -1.4329   -0.7579 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4374   -0.9917   -1.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3281   -1.9946   -1.6433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5741   -3.3375   -1.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9336   -1.9217   -1.0802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0280   -1.9971   -2.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742   -2.2540   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -1.2411   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -2.1010   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    0.1019   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    2.5696   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    1.5823   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    3.0916    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    3.6260    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    3.0850    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629    2.0335    2.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772    0.8131    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    0.1714    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.9541    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    0.3933   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870   -0.1379   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    3.1055    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    2.2817   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    3.8110   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    2.3513   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348    2.9351    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3662    0.3230   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805    1.4638    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    0.1351    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554   -0.5099    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367   -1.9686    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724   -3.8389    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692   -2.3068    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599   -3.8616    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8516   -2.9415   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -1.8142   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707   -2.0080   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   -2.5533    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658   -3.3640    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -2.0629    3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134   -0.4442    2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -1.2114    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -0.2300    3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    1.6127    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    3.8818   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    1.9837   -4.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255    0.6212   -3.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    1.4928   -3.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    2.6829    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5272    0.1904    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4643    1.6612    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386    1.8313    2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5766    1.3471   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0170    0.2054   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7085    0.6033   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9720   -0.6038    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5059    1.1263    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8841    1.0215   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7513   -2.2121   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2827   -1.4539   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3211   -1.3914   -2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3137   -3.6826   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429   -2.7521   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3427   -2.7262   -2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 20 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
  5 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 40  3  1  0
 51 42  1  0
 32  7  1  0
 31 10  1  0
 17 15  1  0
 27 17  1  0
 31 15  1  0
 26 21  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  6
  4 57  1  0
  4 58  1  0
  5 59  1  1
  7 60  1  1
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 11 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  1
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  1
 21 78  1  6
 22 79  1  0
 22 80  1  0
 26 81  1  0
 26 82  1  0
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  1
 32 91  1  6
 35 92  1  0
 35 93  1  0
 35 94  1  0
 38 95  1  6
 39 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  6
 42100  1  6
 44101  1  6
 45102  1  0
 45103  1  0
 46104  1  0
 47105  1  1
 48106  1  0
 49107  1  6
 50108  1  0
 51109  1  1
 52110  1  0
M  END


  Mrv1652309072211322D          

 52 59  0  0  1  0            999 V2000
    7.6670    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0427    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6988    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6064    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9821    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0109   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3867   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5450   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5048    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    2.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    3.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5338    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3549   -0.3634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6352   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -2.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    2.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2018    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    2.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8261    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382    2.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9185    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    1.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0109    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2624    2.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0745    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    2.9852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5139    3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700    3.1304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8897    3.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  6  0  0  0
 15 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  6  0  0  0
 21 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
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 10 31  1  0  0  0  0
 15 31  1  0  0  0  0
 12 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  6  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0247629

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@@]44CC[C@H](C6COC(=O)C6)[C@@]4(C)CC[C@H]35)[C@H]2OC(C)=O)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O14/c1-18-32(51-34-31(44)30(43)29(42)25(16-39)50-34)24(45-5)15-28(47-18)49-23-8-10-35(3)22(33(23)48-19(2)40)6-12-37-26(35)9-11-36(4)21(7-13-38(36,37)52-37)20-14-27(41)46-17-20/h18,20-26,28-34,39,42-44H,6-17H2,1-5H3/t18-,20?,21-,22+,23+,24-,25-,26-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-/m1/s1

> <INCHI_KEY>
LYFDVOVSSVKRNP-IBQIYMDASA-N

> <FORMULA>
C38H58O14

> <MOLECULAR_WEIGHT>
738.868

> <EXACT_MASS>
738.382656548

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
80.24886688428789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-{[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-15-yl acetate

> <JCHEM_LOGP>
1.4533919013333323

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199995293029023

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21031720677228

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565219918

> <JCHEM_POLAR_SURFACE_AREA>
192.2

> <JCHEM_REFRACTIVITY>
177.71430000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-{[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-15-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      14.312   0.592   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.788   2.040   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.272   2.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.280   1.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.764   1.405   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.771   0.228   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.255   0.499   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.732   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.216   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.223   1.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.700   2.489   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.746  -0.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.754  -1.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.238  -1.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.715   0.135   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.722  -1.043   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.199   0.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.017  -0.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.292   0.325   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.864   1.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.809   3.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.348   2.970   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.871   4.418   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.656   5.364   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.706   6.903   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.381   4.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.325   1.854   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.996   3.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.668   3.032   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.184   2.761   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.707   1.312   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.262  -0.678   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.786  -2.127   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.302  -2.398   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.294  -1.221   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.825  -3.846   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.241   2.854   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.233   4.031   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.710   5.479   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.749   3.760   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.742   4.937   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.258   4.666   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.781   3.218   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.297   2.947   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.820   1.498   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.828   0.321   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.290   4.124   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.806   3.853   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      16.767   5.572   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      17.759   6.750   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      15.251   5.843   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.727   7.292   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   31                                             
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   31                                             
CONECT   16   15   17                                                       
CONECT   17   16   15   18   27                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   21                                                       
CONECT   27   20   17   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   10   15                                                  
CONECT   32   12    7   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    5   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    3   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₈O₁₄

Average Mass

738.8680 Da

Monoisotopic Mass

738.38266 Da

IUPAC Name

(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-{[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-15-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@@]44CC[C@H](C6COC(=O)C6)[C@@]4(C)CC[C@H]35)[C@H]2OC(C)=O)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C38H58O14/c1-18-32(51-34-31(44)30(43)29(42)25(16-39)50-34)24(45-5)15-28(47-18)49-23-8-10-35(3)22(33(23)48-19(2)40)6-12-37-26(35)9-11-36(4)21(7-13-38(36,37)52-37)20-14-27(41)46-17-20/h18,20-26,28-34,39,42-44H,6-17H2,1-5H3/t18-,20?,21-,22+,23+,24-,25-,26-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-/m1/s1

InChI Key

LYFDVOVSSVKRNP-IBQIYMDASA-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
Parepigynum funingense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
Steroid ester
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxepane
Oxane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	1.45	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	192.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	177.71 m³·mol⁻¹	ChemAxon
Polarizability	80.25 Å³	ChemAxon
Number of Rings	8	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

101725699

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,6r,7r,10r,11s,14s,15r,16r)-14-{[(2s,4r,5s,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-15-yl acetate (NP0247629)

MOL for NP0247629 ((1s,3r,6r,7r,10r,11s,14s,15r,16r)-14-{[(2s,4r,5s,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-15-yl acetate)

3D MOL for NP0247629 ((1s,3r,6r,7r,10r,11s,14s,15r,16r)-14-{[(2s,4r,5s,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-15-yl acetate)

3D SDF for NP0247629 ((1s,3r,6r,7r,10r,11s,14s,15r,16r)-14-{[(2s,4r,5s,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-15-yl acetate)

3D-SDF for NP0247629 ((1s,3r,6r,7r,10r,11s,14s,15r,16r)-14-{[(2s,4r,5s,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-15-yl acetate)

PDB for NP0247629 ((1s,3r,6r,7r,10r,11s,14s,15r,16r)-14-{[(2s,4r,5s,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-15-yl acetate)

3D PDB for NP0247629 ((1s,3r,6r,7r,10r,11s,14s,15r,16r)-14-{[(2s,4r,5s,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-15-yl acetate)

SMILES for NP0247629 ((1s,3r,6r,7r,10r,11s,14s,15r,16r)-14-{[(2s,4r,5s,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-15-yl acetate)

INCHI for NP0247629 ((1s,3r,6r,7r,10r,11s,14s,15r,16r)-14-{[(2s,4r,5s,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-15-yl acetate)

Structure for NP0247629 ((1s,3r,6r,7r,10r,11s,14s,15r,16r)-14-{[(2s,4r,5s,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-15-yl acetate)

3D Structure for NP0247629 ((1s,3r,6r,7r,10r,11s,14s,15r,16r)-14-{[(2s,4r,5s,6r)-4-methoxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-6-(5-oxooxolan-3-yl)-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-15-yl acetate)