NP-MRD: Showing NP-Card for Dracaenoside C (NP0044572)

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Record Information

Version

2.0

Created at

2022-02-24 21:07:17 UTC

Updated at

2022-02-24 21:07:17 UTC

NP-MRD ID

NP0044572

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dracaenoside C

Description

Dracaenoside C belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Dracaenoside C is found in Dioscorea collettii var. hypoglauca, Dioscorea futschauensis , Dioscorea panthaica , Dioscorea spongiosa, Dracaena cochinchinensis, Heloniopsis orientalis, Smilax menispermoidea, Solanum abutiloides and Solanum viarum. Dracaenoside C was first documented in 2003 (PMID: 14604239). Based on a literature review very few articles have been published on Dracaenoside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222072D          

 54 60  0  0  1  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7049   -4.0226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9852   -3.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7974   -3.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0777   -2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3292   -3.7322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1413   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0489   -4.5081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5807   -5.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2368   -4.6533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9565   -5.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -3.9728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4565   -4.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762   -5.3794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   -5.5246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0838   -6.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322   -4.8939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0201   -5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -4.1180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  1  0  0  0
 20 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  1  0  0  0
 13 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 11 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
  8 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
  4 53  1  0  0  0  0
  7 53  1  0  0  0  0
 53 54  1  1  0  0  0
M  END

     RDKit          3D

114120  0  0  0  0  0  0  0  0999 V2000
    9.7802   -1.5280    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199   -0.2947    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1090    0.1269    0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297    0.4857    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0081    1.6020   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837    2.1415   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390    1.6343    0.1390 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4006    1.5520   -0.0805 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6862    2.8355   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    2.5072   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    1.5093    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    1.3049   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474    0.6826    1.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4379   -0.2317    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    0.0623    0.6503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2301   -0.9704    1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -2.1045    0.7616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4011   -2.7475    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -3.1220    0.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -1.9105   -0.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9220   -2.3398    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400   -3.2412   -0.4416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7373   -2.5653   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9111   -3.2256   -1.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8957   -4.1576   -2.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3031   -4.0130    0.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4616   -3.5401    0.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2046   -3.9990    1.2550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4963   -4.9915    2.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488   -4.3968    0.4556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1933   -5.5897   -0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490   -0.4674   -0.5453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4988   -0.4085   -1.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    0.2733   -0.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8785    1.5830   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    2.1909   -1.9651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6795    3.3118   -1.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    4.0042   -0.5451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7581    5.3976   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    4.0211   -0.6560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4201    3.3034    0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3982    3.6343   -1.9699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8117    4.7716   -2.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    2.8062   -2.8431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8354    3.7030   -3.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -0.0105    2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    0.6567    2.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    0.5915    1.0205 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3596   -0.8292    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    1.1056    1.2481 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6364    0.2039    2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8501   -0.3808    1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.2269    0.2141 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0644   -0.5960   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7857   -1.3409    2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6967   -2.1876    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395   -2.1728    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9610    2.0528   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3951    1.8304   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    3.2537   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037    2.1551    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    0.8034   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    3.5623    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    3.1870   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    3.1418   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    0.7806   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    2.3126   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    1.4483    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.9746    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -2.8502    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -2.2044   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -3.7393   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -2.8339    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -2.4579   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782   -3.6680   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7209   -2.4876   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820   -4.2747   -2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2623   -5.1723   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5701   -3.7999   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4834   -5.0821   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2379   -3.4855    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0844   -3.0062    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6984   -4.5776    3.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553   -4.4797    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8976   -6.3840    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040    0.0879    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379   -0.5520   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0431    3.4864    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    5.4984    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    5.6570   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    6.1658   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    5.0813   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099    3.6775    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690    3.0856   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    5.1471   -3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331    2.1080   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    4.3140   -3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -0.0242    3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -1.0888    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    1.7406    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    0.2134    3.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -1.0599    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -1.5082    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -1.1047   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    2.0703    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -0.6456    2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6726   -0.3901    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724   -1.4721    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5886   -0.0330   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -1.4750   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53  7  1  0
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  6  5  1  0
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  4  2  1  0
  2  1  1  0
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 46100  1  0
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 50107  1  1
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 51109  1  0
 52110  1  0
 52111  1  0
 54112  1  0
 54113  1  0
 54114  1  0
  7 61  1  1
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  5 58  1  0
  1 55  1  0
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  1 57  1  0
  8 62  1  6
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 10 65  1  0
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 34 88  1  6
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 30 84  1  1
 31 85  1  0
 28 82  1  1
 29 83  1  0
 26 80  1  6
 27 81  1  0
M  END


  Mrv1652302242222072D          

 54 60  0  0  1  0            999 V2000
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    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.9852   -3.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7974   -3.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0777   -2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3292   -3.7322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1413   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0489   -4.5081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5807   -5.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2368   -4.6533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9565   -5.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -3.9728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4565   -4.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762   -5.3794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   -5.5246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0838   -6.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322   -4.8939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0201   -5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -4.1180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  1  0  0  0
 20 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  1  0  0  0
 13 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 11 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
  8 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
  4 53  1  0  0  0  0
  7 53  1  0  0  0  0
 53 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0044572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@@]6(C)[C@@H](CC=C6C(C)=O)[C@@H]5CC=C4C3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,8,17-18,20-21,23-37,40,42-48H,7,9-15H2,1-5H3/t17-,18-,20-,21-,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38-,39+/m0/s1

> <INCHI_KEY>
OTJIOMRYLVVIJV-IZAVPGAWSA-N

> <FORMULA>
C39H60O15

> <MOLECULAR_WEIGHT>
768.894

> <EXACT_MASS>
768.393221232

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
82.58142015163348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2R,5S,10R,11S,15S)-5-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-14-yl]ethan-1-one

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.21305914966666548

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.371741346362327

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88374097636156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813782844878647

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
188.78510000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2R,5S,10R,11S,15S)-5-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-14-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.363  -7.289   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.903  -3.435   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.849  -7.509   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.372  -6.061   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.888  -5.789   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.412  -4.341   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.881  -6.967   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      26.397  -6.696   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      24.358  -8.415   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      25.351  -9.592   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      22.842  -8.686   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.319 -10.135   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.793  -7.416   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.785  -8.593   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.262 -10.042   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.255 -11.219   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.746 -10.313   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.223 -11.761   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.753  -9.135   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.238  -9.406   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.277  -7.687   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   53                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   53                                                  
CONECT    8    7    9   50                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   46                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   31                                                  
CONECT   31   30                                                            
CONECT   32   20   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   15   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   36   45                                                  
CONECT   45   44                                                            
CONECT   46   13   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   11   49   50                                             
CONECT   49   48                                                            
CONECT   50   48    8   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52    4    7   54                                             
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₀O₁₅

Average Mass

768.8940 Da

Monoisotopic Mass

768.39322 Da

IUPAC Name

1-[(1S,2R,5S,10R,11S,15S)-5-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-14-yl]ethan-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@@]6(C)[C@@H](CC=C6C(C)=O)[C@@H]5CC=C4C3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C39H60O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,8,17-18,20-21,23-37,40,42-48H,7,9-15H2,1-5H3/t17-,18-,20-,21-,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38-,39+/m0/s1

InChI Key

OTJIOMRYLVVIJV-IZAVPGAWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dioscorea futschauensis	Plant	KNApSAcK
Dioscorea panthaica	Plant	KNApSAcK
Dioscorea spongiosa	Plant	KNApSAcK
Dracaena cochinchinensis	LOTUS Database	35616633
Helonias orientalis	LOTUS Database	35616633
Smilax menispermoidea	LOTUS Database	35616633
Solanum abutiloides	LOTUS Database	35616633
Solanum viarum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Oligosaccharide
20-oxosteroid
Androstane-skeleton
Oxosteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Ketone
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Primary alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aldehyde
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	0.98	ALOGPS
logP	0.21	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	188.79 m³·mol⁻¹	ChemAxon
Polarizability	82.58 Å³	ChemAxon
Number of Rings	7	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

10197352

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21582652

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zheng QA, Yang CR: Pregnane glycosides from Dracaena cochinchinensis. J Asian Nat Prod Res. 2003 Dec;5(4):291-6. doi: 10.1080/1028602031000112003. [PubMed:14604239 ]

Showing NP-Card for Dracaenoside C (NP0044572)

MOL for NP0044572 (Dracaenoside C)

3D MOL for NP0044572 (Dracaenoside C)

3D SDF for NP0044572 (Dracaenoside C)

3D-SDF for NP0044572 (Dracaenoside C)

PDB for NP0044572 (Dracaenoside C)

3D PDB for NP0044572 (Dracaenoside C)

SMILES for NP0044572 (Dracaenoside C)

INCHI for NP0044572 (Dracaenoside C)

Structure for NP0044572 (Dracaenoside C)

3D Structure for NP0044572 (Dracaenoside C)