NP-MRD: Showing NP-Card for [(5-{[(1r,3as,7r,8r,9as,11s,11ar)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,5r)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid (NP0253133)

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Record Information

Version

1.0

Created at

2022-09-07 16:54:46 UTC

Updated at

2022-09-07 16:54:46 UTC

NP-MRD ID

NP0253133

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(5-{[(1r,3as,7r,8r,9as,11s,11ar)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,5r)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid

Description

Fasciculic acid C, also known as fasciculate C, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [(5-{[(1r,3as,7r,8r,9as,11s,11ar)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,5r)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid is found in Hypholoma fasciculare. Based on a literature review very few articles have been published on Fasciculic acid C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218542D          

 50 53  0  0  1  0            999 V2000
    5.9367   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885   -0.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7793    2.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623    3.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    4.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3369   -0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853   -2.1616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8975   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1778   -3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899   -3.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459   -3.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 26 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 14 42  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  4  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
   -9.2582   -1.4796    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6583   -0.0470    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0407    0.1912   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7237    0.2884    1.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921    0.8471   -0.2824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6025    0.5329   -1.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2953    0.7646    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290    1.7453   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    1.8091    0.1212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9714    2.4497    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4948    1.6620    2.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583    0.5352    0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4133   -0.1087   -1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -0.2655   -1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -0.5766   -0.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7631   -1.9002   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -0.4468   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -0.5209    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -0.3391    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    0.2346    1.6703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3944   -0.6068    2.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    0.5839    0.2781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1062    1.8593   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -0.7937    0.6104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6573   -0.7009    2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -2.1884    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -2.3972   -0.6992 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2764   -2.7071   -2.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -1.3780   -0.7203 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8516   -1.8076    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971   -2.1937   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -2.1168   -1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345   -2.6481    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0745   -1.6901    1.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2500   -0.8949    2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879   -2.5483    1.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0928   -0.8881    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6354    0.2673   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340    0.2423   -1.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9216    1.4492    0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    2.6284   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120    3.4941   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5360    4.5798   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    3.1170   -0.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889    0.0117   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    0.9567   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.5620    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    0.2337   -0.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2928    0.3947   -1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -0.2486   -1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0414   -1.5724   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3423   -1.7046    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1120   -2.1311    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3645    1.2207   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7361   -0.5038    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0306   -0.0405   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6464    1.2747    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0446    1.9077   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4067    1.3654   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9780   -0.2852    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4183    0.9659    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5034    1.6507   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8621    2.7680   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    2.5697   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    2.8874    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875    3.3386    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7531    2.2516    3.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -0.1641    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211   -1.0909   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417    0.5046   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -1.1248   -2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    0.6882   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -2.5686   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -1.8874    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -2.4378    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    0.3263    2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -1.2885    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    1.1730    2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466   -0.7780    3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217    2.4414    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    2.4059   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    1.5529   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -1.3310    2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    0.3035    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -1.2456    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -2.8773    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -2.5347   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9187   -3.4602    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8944    0.0158    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607   -1.5107    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546   -0.6643    2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5247   -2.9895    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850   -0.5222    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7035   -1.5141   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    0.5421   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639    3.2186   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.3377   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0510    2.3798    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.3825   -2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144    1.4022   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    1.8168   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    1.3346    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082   -0.2335    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536    1.1286    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    1.2022    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.0677   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    1.5014   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    0.4029   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -1.2212   -2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 34  1  0
 34 36  1  1
 34 33  1  0
 33 31  1  0
 31 32  2  0
 31 30  1  0
 30 29  1  0
 29 27  1  0
 27 28  1  0
 27 26  1  0
 26 24  1  0
 24 25  1  1
 24 48  1  0
 48 49  1  0
 49 50  1  0
 50 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  6
 22 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 12  9  1  0
  9 10  1  0
 10 11  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  2  1  0
  2  1  1  0
  2  3  1  0
  2  4  1  0
 48 45  1  0
 45 46  1  0
 45 47  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 42 44  1  0
 42 43  2  0
 45 29  1  0
 18 24  1  0
 15 22  1  0
 15 17  1  0
 35 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 33 91  1  0
 33 92  1  0
 29 90  1  6
 27 88  1  1
 28 89  1  0
 26 86  1  0
 26 87  1  0
 25 83  1  0
 25 84  1  0
 25 85  1  0
 48109  1  1
 49110  1  0
 49111  1  0
 50112  1  0
 50113  1  0
 19 76  1  0
 19 77  1  0
 20 78  1  1
 21 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 12 68  1  1
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 16 73  1  0
 16 74  1  0
 16 75  1  0
  9 64  1  6
 10 65  1  0
 10 66  1  0
 11 67  1  0
  8 62  1  0
  8 63  1  0
  7 60  1  0
  7 61  1  0
  5 58  1  6
  6 59  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
 46103  1  0
 46104  1  0
 46105  1  0
 47106  1  0
 47107  1  0
 47108  1  0
 37 97  1  0
 37 98  1  0
 39 99  1  0
 41100  1  0
 41101  1  0
 44102  1  0
M  END


  Mrv1652309072218542D          

 50 53  0  0  1  0            999 V2000
    5.9367   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885   -0.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7793    2.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623    3.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    4.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3369   -0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853   -2.1616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8975   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1778   -3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899   -3.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459   -3.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 26 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 14 42  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  4  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)(CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)C(CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H](CO)CC[C@@H](O)C(C)(C)O)C1(C)C)CC(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)/t21-,22+,25+,26?,27+,28-,32-,35?,36+,37-,38-/m0/s1

> <INCHI_KEY>
IOMBMOCSWVAYQU-ZZNWQZPFSA-N

> <FORMULA>
C38H63NO11

> <MOLECULAR_WEIGHT>
709.918

> <EXACT_MASS>
709.440111853

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.51166203561172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5-{[(2S,4R,5R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid

> <JCHEM_LOGP>
1.390266306480131

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.212377248782593

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.515512348272134

> <JCHEM_PKA_STRONGEST_BASIC>
1.5256596721283502

> <JCHEM_POLAR_SURFACE_AREA>
217.56999999999996

> <JCHEM_REFRACTIVITY>
185.59170000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(5-{[(2S,4R,5R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid

> <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      11.082  -1.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.530  -0.867   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.979  -0.344   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.007   0.581   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.491   0.852   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.498  -0.325   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.921   5.197   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.977   7.735   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.189   4.461   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.554   7.103   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.499   8.319   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.770   6.158   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.338   8.048   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.053  -2.316   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.569  -2.587   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.562  -1.409   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      15.093  -4.035   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      16.609  -4.306   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.132  -5.754   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.648  -6.026   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.139  -6.932   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   43                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15   42                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18    8   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23   24   38                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   26   22   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   14                                                       
CONECT   43    2   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
Fasciculate C	Generator
3-O-(N-Glycyl-3-hydroxy-3-methylglutaryl)fasciculol C	MeSH

Chemical Formula

C₃₈H₆₃NO₁₁

Average Mass

709.9180 Da

Monoisotopic Mass

709.44011 Da

IUPAC Name

2-[(5-{[(2S,4R,5R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid

Traditional Name

[(5-{[(2S,4R,5R,11S,14R,15R,16S)-4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

CC(O)(CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)C(CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H](CO)CC[C@@H](O)C(C)(C)O)C1(C)C)CC(O)=NCC(O)=O

InChI Identifier

InChI=1S/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)/t21-,22+,25+,26?,27+,28-,32-,35?,36+,37-,38-/m0/s1

InChI Key

IOMBMOCSWVAYQU-ZZNWQZPFSA-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
Hypholoma fasciculare	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Pentahydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
21-hydroxysteroid
Steroid ester
14-alpha-methylsteroid
Hydroxysteroid
2-hydroxysteroid
12-hydroxysteroid
Steroid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Fatty acyl
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen 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	1.39	ChemAxon
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	1.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.57 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	185.59 m³·mol⁻¹	ChemAxon
Polarizability	79.51 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

C00034511

Chemspider ID

170474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

196809

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(5-{[(1r,3as,7r,8r,9as,11s,11ar)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,5r)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid (NP0253133)

MOL for NP0253133 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,5r)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

3D MOL for NP0253133 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,5r)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

3D SDF for NP0253133 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,5r)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

3D-SDF for NP0253133 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,5r)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

PDB for NP0253133 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,5r)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

3D PDB for NP0253133 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,5r)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

SMILES for NP0253133 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,5r)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

INCHI for NP0253133 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,5r)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

Structure for NP0253133 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,5r)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)

3D Structure for NP0253133 ([(5-{[(1r,3as,7r,8r,9as,11s,11ar)-8,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,5r)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid)