NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,17s,18s,19r)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate (NP0289623)

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Record Information

Version

2.0

Created at

2022-09-09 19:54:14 UTC

Updated at

2022-09-09 19:54:14 UTC

NP-MRD ID

NP0289623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,17s,18s,19r)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate

Description

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,17S,18S,19R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]Nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate belongs to the class of organic compounds known as lycorine-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids compounds containing the lycorine skeleton, made up of a pyrrolo[d,e]phenanthridine ring system. [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,17s,18s,19r)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate is found in Crinum asiaticum. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,17S,18S,19R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]Nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092221542D          

 49 54  0  0  1  0            999 V2000
    1.0379  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1827  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6116  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3261  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0405  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7550  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7550  -13.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4695  -15.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1839  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8984  -15.1373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6129  -14.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3274  -15.1373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0418  -14.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0418  -13.8998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3274  -13.4873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6129  -13.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3274  -12.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0418  -12.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2134  -11.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0338  -11.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3694  -12.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1540  -12.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3255  -13.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1102  -13.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2817  -14.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6686  -14.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8840  -14.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7125  -13.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7563  -13.4873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7563  -12.6623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0042  -15.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8246  -15.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9962  -14.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3274  -15.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0418  -16.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6129  -16.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6129  -17.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8984  -15.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1839  -16.3748    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 39 38  1  6  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 40  1  0  0  0  0
 40 31  1  6  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 43  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 20 48  1  0  0  0  0
 48 49  1  6  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   13.3485    0.7492   -2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    1.3140   -2.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8710    1.2995   -2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6657    2.0280   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3842    1.5047    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    0.1388    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8251   -0.2115    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6383   -0.1103    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042   -0.6563    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643    0.1455    2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559   -0.3723    3.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348   -0.2800    2.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309    1.1385    1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    1.1957    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    0.6848    1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    0.7896    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    1.2648   -0.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    0.3808    1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    0.4424    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -0.1147    1.1272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9869   -0.0700    0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773   -1.2915    0.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6448   -1.0725   -0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8746   -1.3975   -0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4309   -2.5704   -0.8734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4056   -3.7553   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7932   -2.4416   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6748   -1.6685   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0808   -1.2890   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4034   -0.3781    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1629    0.0005    0.8293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8557    1.3581    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1984    1.4670   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6158    2.3626   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9727    2.4136   -2.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9189    1.5571   -3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4988    0.6398   -2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302    0.5812   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8353   -0.3004    0.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1783   -0.9559    0.4500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4885    1.8480   -4.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0049    3.1364   -4.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2006    3.2253   -4.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -2.2981   -0.3778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2240   -3.5067   -0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -2.5030    0.6483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2335   -2.6130    0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -1.4481    1.7186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2448   -1.7083    2.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1553   -0.0177   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0239    0.2302   -2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0019    1.5478   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0795    0.7827   -3.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4586    2.3919   -3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5298    0.2321   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    1.6933   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1320    3.0919   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6170    2.3089   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4928    1.6885    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1439    2.2475    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9085   -0.1059    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3764   -0.6321   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6712    0.4603    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8437   -1.2823    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    0.9737    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780   -0.6486   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5967   -1.7158    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507   -0.5273    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052    1.2216    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161    0.0671    3.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643    0.1598    4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315   -1.4592    3.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543   -0.6722    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   -0.9262    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926    1.6140    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546    1.7152    2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    2.2844    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    0.7262   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    1.2320    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -0.4016    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    1.4989    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -0.2125   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    0.5920    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -1.7058    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6333   -1.7806    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7811   -2.8389   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3729   -4.5555   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1168   -2.9790   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1484   -0.7493   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7635   -2.1622   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9258    0.5148   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0906   -0.8960    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8036    1.9309    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2291    1.8077    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4496    3.0426   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902   -0.0200   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5906    0.3399    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9585   -1.6322    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2942    3.2082   -5.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3481    3.9406   -4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -1.9758   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -4.1073    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927   -3.4665    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -2.5753    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -1.3342    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721   -0.8173    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 22 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 20  1  0
 39 24  1  0
 40 28  1  0
 40 31  1  0
 38 33  1  0
 43 35  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  0
 15 80  1  0
 19 81  1  0
 19 82  1  0
 20 83  1  1
 22 84  1  1
 24 85  1  1
 25 86  1  6
 26 87  1  0
 27 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 32 93  1  0
 32 94  1  0
 34 95  1  0
 42 99  1  0
 42100  1  0
 37 96  1  0
 39 97  1  1
 40 98  1  1
 44101  1  6
 45102  1  0
 46103  1  1
 47104  1  0
 48105  1  1
 49106  1  0
M  END


  Mrv1652309092221542D          

 49 54  0  0  1  0            999 V2000
    1.0379  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1827  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6116  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3261  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0405  -15.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7550  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7550  -13.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4695  -15.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1839  -14.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8984  -15.1373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6129  -14.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3274  -15.1373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0418  -14.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0418  -13.8998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3274  -13.4873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6129  -13.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3274  -12.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0418  -12.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2134  -11.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0338  -11.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3694  -12.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1540  -12.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3255  -13.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1102  -13.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2817  -14.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6686  -14.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8840  -14.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7125  -13.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7563  -13.4873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7563  -12.6623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0042  -15.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8246  -15.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9962  -14.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3274  -15.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0418  -16.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6129  -16.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6129  -17.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8984  -15.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1839  -16.3748    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 39 38  1  6  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 40  1  0  0  0  0
 40 31  1  6  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 43  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 20 48  1  0  0  0  0
 48 49  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0289623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C=C3CCN4CC5=CC6=C(OCO6)C=C5[C@H]2[C@H]34)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H57NO10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(41)45-22-30-34(42)35(43)36(44)38(48-30)49-37-27(40)18-24-16-17-39-21-25-19-28-29(47-23-46-28)20-26(25)32(37)33(24)39/h18-20,27,30,32-38,40,42-44H,2-17,21-23H2,1H3/t27-,30+,32-,33-,34+,35-,36+,37+,38-/m0/s1

> <INCHI_KEY>
ALECKIMNHVMLRG-JSFBRAPDSA-N

> <FORMULA>
C38H57NO10

> <MOLECULAR_WEIGHT>
687.871

> <EXACT_MASS>
687.398247039

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
78.60013141679997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,17S,18S,19R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate

> <JCHEM_LOGP>
5.312552066999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.122354003367224

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20051240531206

> <JCHEM_PKA_STRONGEST_BASIC>
7.984910525035667

> <JCHEM_POLAR_SURFACE_AREA>
147.38000000000002

> <JCHEM_REFRACTIVITY>
182.18629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,17S,18S,19R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.937 -28.256   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.271 -27.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.605 -28.256   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.939 -27.486   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.272 -28.256   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.606 -27.486   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.940 -28.256   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.273 -27.486   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.607 -28.256   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.941 -27.486   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.274 -28.256   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.608 -27.486   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.942 -28.256   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.275 -27.486   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.609 -28.256   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.943 -27.486   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.943 -25.946   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      23.276 -28.256   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      24.610 -27.486   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.944 -28.256   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      27.277 -27.486   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      28.611 -28.256   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      29.945 -27.486   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      29.945 -25.946   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.611 -25.176   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      27.277 -25.946   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      28.611 -23.636   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.945 -22.866   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.265 -21.360   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.796 -21.199   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      32.423 -22.606   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      33.888 -23.082   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.208 -24.588   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.672 -25.064   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.992 -26.570   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.848 -27.601   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.383 -27.125   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.063 -25.619   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.278 -25.176   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.278 -23.636   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      35.474 -29.008   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      37.006 -28.847   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      37.326 -27.340   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      28.611 -29.796   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      29.945 -30.566   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      27.277 -30.566   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      27.277 -32.106   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      25.944 -29.796   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      24.610 -30.566   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   48                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38   24   40                                                  
CONECT   40   39   28   31                                                  
CONECT   41   36   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   35                                                       
CONECT   44   22   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   20   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(1S,17S,18S,19R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0,.0,.0,]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoic acid	Generator

Chemical Formula

C₃₈H₅₇NO₁₀

Average Mass

687.8710 Da

Monoisotopic Mass

687.39825 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,17S,18S,19R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate

Traditional Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,17S,18S,19R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C=C3CCN4CC5=CC6=C(OCO6)C=C5[C@H]2[C@H]34)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C38H57NO10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(41)45-22-30-34(42)35(43)36(44)38(48-30)49-37-27(40)18-24-16-17-39-21-25-19-28-29(47-23-46-28)20-26(25)32(37)33(24)39/h18-20,27,30,32-38,40,42-44H,2-17,21-23H2,1H3/t27-,30+,32-,33-,34+,35-,36+,37+,38-/m0/s1

InChI Key

ALECKIMNHVMLRG-JSFBRAPDSA-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
Crinum asiaticum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lycorine-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids compounds containing the lycorine skeleton, made up of a pyrrolo[d,e]phenanthridine ring system.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Amaryllidaceae alkaloids

Sub Class

Lycorine-type amaryllidaceae alkaloids

Direct Parent

Lycorine-type amaryllidaceae alkaloids

Alternative Parents

Substituents

Lycorine skeleton
Saccharolipid
Benzoquinoline
Phenanthridine
Glycosyl compound
O-glycosyl compound
Quinoline
Tetrahydroisoquinoline
Benzodioxole
Indole or derivatives
Fatty acid ester
Aralkylamine
Benzenoid
N-alkylpyrrolidine
Monosaccharide
Fatty acyl
Oxane
Pyrrolidine
Secondary alcohol
Tertiary amine
Amino acid or derivatives
Tertiary aliphatic amine
Carboxylic acid ester
Azacycle
Polyol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Amine
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.31	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	7.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	147.38 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	182.19 m³·mol⁻¹	ChemAxon
Polarizability	78.6 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

162980241

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,17s,18s,19r)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate (NP0289623)

MOL for NP0289623 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,17s,18s,19r)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate)

3D MOL for NP0289623 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,17s,18s,19r)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate)

3D SDF for NP0289623 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,17s,18s,19r)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate)

3D-SDF for NP0289623 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,17s,18s,19r)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate)

PDB for NP0289623 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,17s,18s,19r)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate)

3D PDB for NP0289623 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,17s,18s,19r)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate)

SMILES for NP0289623 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,17s,18s,19r)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate)

INCHI for NP0289623 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,17s,18s,19r)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate)

Structure for NP0289623 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,17s,18s,19r)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate)

3D Structure for NP0289623 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,17s,18s,19r)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy}oxan-2-yl]methyl hexadecanoate)