NP-MRD: Showing NP-Card for (1r,3s,4s,6s,8s,11s,12s,14s,15r,16r,17r)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2r,5e)-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate (NP0162095)

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Record Information

Version

2.0

Created at

2022-09-02 20:25:51 UTC

Updated at

2022-09-02 20:25:51 UTC

NP-MRD ID

NP0162095

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,4s,6s,8s,11s,12s,14s,15r,16r,17r)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2r,5e)-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate

Description

(1R,3S,4S,6S,8S,11S,12S,14S,15R,16R,17R)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2R,5E)-6-methyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (1r,3s,4s,6s,8s,11s,12s,14s,15r,16r,17r)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2r,5e)-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate is found in Astragalus mongholicus. Based on a literature review very few articles have been published on (1R,3S,4S,6S,8S,11S,12S,14S,15R,16R,17R)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2R,5E)-6-methyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222252D          

 49 54  0  0  1  0            999 V2000
   -1.2877   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9895    0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4259    1.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8256    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711    4.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602    4.8526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1430    4.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321    5.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0149    5.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    6.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385    6.3810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0276    7.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    6.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6621    6.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    5.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2838    5.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  1  0  0  0
 17 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 46 45  1  1  0  0  0
  9 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

111116  0  0  0  0  0  0  0  0999 V2000
  -10.2322   -3.5946    1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8023   -3.2056    1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9899   -3.6996    2.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3096   -2.3109    0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9399   -1.9681    0.8374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3162   -2.4177   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215   -2.1273   -0.4474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2556   -2.9281    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -0.6323   -0.1810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5385    0.1736   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870   -0.0665   -0.5291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2852   -0.9693   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -0.6815   -0.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2241   -1.1826   -2.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    0.8270   -0.7940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0495    1.4610   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    1.1294   -0.3001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8664    1.6102   -1.1812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6765    2.9453   -1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    0.5837   -2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    0.8960   -2.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    1.1113   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420    2.1820   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    3.1717   -2.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601    2.4559   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    1.5632    0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    0.3006    0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5410   -0.7065    0.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666   -1.9209    0.5234 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0352   -3.0023    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -2.5747   -0.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189   -2.2276    1.4581 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1524   -3.0767    0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8206   -0.9100    1.9096 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2315   -0.4807    3.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7356    0.1315    0.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5365   -0.3265   -0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    2.1324    0.8283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3113    3.3230    0.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    2.3332    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    1.0883    0.4607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1887    0.0085    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    1.1796    0.1206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7055    1.7468    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014    0.9625    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760   -0.3189    1.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6963   -0.5093    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2513   -0.1479    2.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3464    0.3778    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8474   -2.8725    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5621   -3.5716    2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3548   -4.6428    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119   -2.5158    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078   -2.0024   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4216   -3.5227   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497   -2.4003   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -3.6418    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364   -0.3174   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171    1.1488   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -1.9913   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -1.1777   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -1.2534   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -1.9004   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    1.3864   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    2.4652   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529    0.8336   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    0.1774    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    1.8013   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    3.3809   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    3.7558   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    2.9541   -2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -0.4100   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    0.3113   -2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    1.7593   -3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.0303   -3.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    0.3585   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357    4.0141   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    3.5966   -2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    2.7118   -3.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6148    2.8504   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.4229    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    0.0771   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095   -1.7987   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395   -3.0573    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166   -3.9333    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -2.7773   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7906   -2.7172    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975   -2.5716    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8945   -1.0938    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423    0.2400    3.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    1.0559    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3580    0.1181   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    1.7311    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    3.6359    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    2.3257    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    3.2688    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.8955    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    0.4590    2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247   -0.2728    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    1.9629   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    2.0517    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166    2.7622    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    0.8319    2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7531    1.5867    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642   -1.1452    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743   -0.3641    3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1613   -0.7558    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5713    0.9142    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4168   -0.0318   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3982    0.5609    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    1.3854    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
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 27 28  1  0
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 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
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 36 37  1  0
 18 17  1  0
 17 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46  9  1  0
  9 10  1  6
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  6
  9  7  1  0
  7  8  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 47  1  0
 47 48  1  0
 47 49  1  0
 36 27  1  0
 15 17  1  0
 15 41  1  0
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 47 46  1  0
 11  9  1  0
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 18 68  1  1
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 21 74  1  0
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 27 82  1  6
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 30 84  1  0
 30 85  1  0
 31 86  1  0
 32 87  1  1
 33 88  1  0
 34 89  1  1
 35 90  1  0
 36 91  1  1
 37 92  1  0
 17 67  1  1
 38 93  1  1
 39 94  1  0
 40 95  1  0
 40 96  1  0
 42 97  1  0
 42 98  1  0
 42 99  1  0
 43100  1  6
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 46105  1  1
 10 58  1  0
 10 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  1
 14 63  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
  7 56  1  6
  8 57  1  0
  6 54  1  0
  6 55  1  0
  5 53  1  1
  1 50  1  0
  1 51  1  0
  1 52  1  0
 48106  1  0
 48107  1  0
 48108  1  0
 49109  1  0
 49110  1  0
 49111  1  0
M  END


  Mrv1652309022222252D          

 49 54  0  0  1  0            999 V2000
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   -0.4756   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9895    0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4259    1.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8256    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711    4.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602    4.8526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1430    4.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321    5.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0149    5.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    6.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385    6.3810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0276    7.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    6.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6621    6.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    5.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2838    5.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  1  0  0  0
 17 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 46 45  1  1  0  0  0
  9 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35C[C@@H](O)[C@]12C)[C@@H](O)C[C@H](OC(C)=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O11/c1-19(17-47-33-32(46)31(45)30(44)23(16-39)49-33)9-8-10-20(2)29-22(41)14-35(6)25-12-11-24-34(4,5)28(48-21(3)40)13-26(42)38(24)18-37(25,38)15-27(43)36(29,35)7/h9,20,22-33,39,41-46H,8,10-18H2,1-7H3/b19-9+/t20-,22+,23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33-,35+,36-,37+,38-/m1/s1

> <INCHI_KEY>
CIVDQOCZTFSCLN-JLJAYOJSSA-N

> <FORMULA>
C38H62O11

> <MOLECULAR_WEIGHT>
694.903

> <EXACT_MASS>
694.429212816

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.42134270098494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4S,6S,8S,11S,12S,14S,15R,16R,17R)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2R,5E)-6-methyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl acetate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.0940000503333327

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.164644751321333

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206292842262613

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8420776521121303

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
179.95260000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,6S,8S,11S,12S,14S,15R,16R,17R)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2R,5E)-6-methyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.404  -3.802   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.888  -3.531   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.105  -4.708   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.714   1.357   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.262   2.170   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.741   0.499   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.635   2.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.580   3.352   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.000   4.779   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.945   5.995   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.471   5.784   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.365   7.421   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.839   7.632   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.259   9.058   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.734   9.269   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.153  10.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.628  10.906   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.047  12.332   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.098  11.911   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.518  13.338   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.624  11.701   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.569  12.916   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.204  10.274   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.730  10.063   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   46                                             
CONECT   10    9   11                                                       
CONECT   11   10    9   12   43                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   41                                             
CONECT   16   15                                                            
CONECT   17   15   18   38                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   17   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   15   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   11   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    9   47                                                  
CONECT   47   46    5   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1R,3S,4S,6S,8S,11S,12S,14S,15R,16R,17R)-4,14,17-Trihydroxy-7,7,12,16-tetramethyl-15-[(2R,5E)-6-methyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₂O₁₁

Average Mass

694.9030 Da

Monoisotopic Mass

694.42921 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35C[C@@H](O)[C@]12C)[C@@H](O)C[C@H](OC(C)=O)C4(C)C

InChI Identifier

InChI=1S/C38H62O11/c1-19(17-47-33-32(46)31(45)30(44)23(16-39)49-33)9-8-10-20(2)29-22(41)14-35(6)25-12-11-24-34(4,5)28(48-21(3)40)13-26(42)38(24)18-37(25,38)15-27(43)36(29,35)7/h9,20,22-33,39,41-46H,8,10-18H2,1-7H3/b19-9+/t20-,22+,23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33-,35+,36-,37+,38-/m1/s1

InChI Key

CIVDQOCZTFSCLN-JLJAYOJSSA-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
Astragalus mongholicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
12-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
16-beta-hydroxysteroid
1-hydroxysteroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Fatty acyl
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organooxygen compound
Primary alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	1.95	ALOGPS
logP	1.09	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.95 m³·mol⁻¹	ChemAxon
Polarizability	78.42 Å³	ChemAxon
Number of Rings	6	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

101633174

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,4s,6s,8s,11s,12s,14s,15r,16r,17r)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2r,5e)-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate (NP0162095)

MOL for NP0162095 ((1r,3s,4s,6s,8s,11s,12s,14s,15r,16r,17r)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2r,5e)-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate)

3D MOL for NP0162095 ((1r,3s,4s,6s,8s,11s,12s,14s,15r,16r,17r)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2r,5e)-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate)

3D SDF for NP0162095 ((1r,3s,4s,6s,8s,11s,12s,14s,15r,16r,17r)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2r,5e)-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate)

3D-SDF for NP0162095 ((1r,3s,4s,6s,8s,11s,12s,14s,15r,16r,17r)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2r,5e)-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate)

PDB for NP0162095 ((1r,3s,4s,6s,8s,11s,12s,14s,15r,16r,17r)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2r,5e)-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate)

3D PDB for NP0162095 ((1r,3s,4s,6s,8s,11s,12s,14s,15r,16r,17r)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2r,5e)-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate)

SMILES for NP0162095 ((1r,3s,4s,6s,8s,11s,12s,14s,15r,16r,17r)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2r,5e)-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate)

INCHI for NP0162095 ((1r,3s,4s,6s,8s,11s,12s,14s,15r,16r,17r)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2r,5e)-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate)

Structure for NP0162095 ((1r,3s,4s,6s,8s,11s,12s,14s,15r,16r,17r)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2r,5e)-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate)

3D Structure for NP0162095 ((1r,3s,4s,6s,8s,11s,12s,14s,15r,16r,17r)-4,14,17-trihydroxy-7,7,12,16-tetramethyl-15-[(2r,5e)-6-methyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate)