NP-MRD: Showing NP-Card for n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]butanimidic acid (NP0317609)

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Record Information

Version

2.0

Created at

2022-09-11 17:35:32 UTC

Updated at

2022-09-11 17:35:32 UTC

NP-MRD ID

NP0317609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]butanimidic acid

Description

N-[6-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl)-2-methyl-5-oxoheptyl]butanimidic acid 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. n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]butanimidic acid is found in Solanum abutiloides. Based on a literature review very few articles have been published on N-[6-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl)-2-methyl-5-oxoheptyl]butanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112219352D          

 57 62  0  0  0  0            999 V2000
   -2.3416   -2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -3.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -4.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -5.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 O   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 C   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
    2.0630   -1.4167    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  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  0  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  0  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  0  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  0  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  0  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  0  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  0  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  0  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  0  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  0  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  0  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
    7.6731   -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  0  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  0  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  0  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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  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
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 28 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 24 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 21 53  1  0  0  0  0
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 55 56  1  0  0  0  0
 20 56  1  0  0  0  0
 16 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

130135  0  0  0  0  0  0  0  0999 V2000
   14.1679    1.2995    2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6591    0.7043    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1403    1.4882   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6539    1.4758   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0168    2.0383    0.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9975    0.9614   -1.3647 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5210    0.9523   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923   -0.3862   -0.8140 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6443   -1.5202   -1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717   -0.4640   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    0.6197    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563    0.6292    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    1.1567    1.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    0.0254   -0.7696 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6773    0.9259   -1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -0.1074   -0.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3289   -1.0429    0.9648 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9726   -2.2326    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -1.3918    1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -1.5770   -0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9036   -1.2770   -0.2430 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1679   -1.9927   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -1.2224   -2.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -0.0340   -1.5099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9419   -0.1993   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -0.8516   -0.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5002   -0.0634    0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -0.7003    0.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1573   -0.8410    1.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5257   -1.1124    1.6762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8519   -1.6891    3.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5497   -0.7893    4.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3419    0.1618    1.4263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4423   -0.0454    0.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6339    0.4223    1.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1173    1.4730    0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0433    1.1441   -0.5348 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.4452    2.4240   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2871    0.5159   -0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.3786    1.3849   -0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0164   -0.0106    1.3943 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0189    1.0824    2.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6357   -0.6495    1.4468 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4749   -1.1329    2.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3972    1.0718    0.6267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4800    1.6856    1.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7347    0.1364   -0.3859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1911    0.8047   -1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -1.1701    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313    0.0173    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    0.4648   -0.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9811    2.0002   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1899    0.8214    2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0291    2.3794    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2912   -0.3372    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7740    0.7018    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5356    1.0718   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5332    2.5253   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    1.5679    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1261    1.1286   -2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2136    1.7279   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5361   -0.5059    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9444   -2.3965   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5891   -1.1460   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9381   -1.8589   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584   -0.5308   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3245   -1.4359   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    0.5952    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1028   -0.9675   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9326   -2.1820    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -0.5211    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -2.3239    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -2.6644   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9489   -2.4315   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -2.9266   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -0.9788   -3.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -1.9319   -2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    0.8053   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112219352D          

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M  END
> <DATABASE_ID>
NP0317609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(O)=NCC(C)CCC(=O)C(C)C1C(O)CC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H73NO13/c1-7-8-32(48)44-19-21(2)9-12-29(46)22(3)33-30(47)18-28-26-11-10-24-17-25(13-15-42(24,5)27(26)14-16-43(28,33)6)55-41-38(53)36(51)39(31(20-45)56-41)57-40-37(52)35(50)34(49)23(4)54-40/h21-28,30-31,33-41,45,47,49-53H,7-20H2,1-6H3,(H,44,48)

> <INCHI_KEY>
CAAZAEDZLMPWRX-UHFFFAOYSA-N

> <FORMULA>
C43H73NO13

> <MOLECULAR_WEIGHT>
812.051

> <EXACT_MASS>
811.508191415

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
92.407452295454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[6-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)-2-methyl-5-oxoheptyl]butanimidic acid

> <JCHEM_LOGP>
3.109640405666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.947101223081578

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.67052441261135

> <JCHEM_PKA_STRONGEST_BASIC>
4.586175301803327

> <JCHEM_POLAR_SURFACE_AREA>
228.18999999999997

> <JCHEM_REFRACTIVITY>
208.01180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[6-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)-2-methyl-5-oxoheptyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.371  -4.599   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.791  -6.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.736  -7.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.155  -8.668   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.101  -9.884   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.630  -8.878   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.421  -9.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.676  -4.226   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      21.903  -3.435   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.849  -7.509   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.372  -6.061   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      23.888  -5.789   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.412  -4.341   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.881  -6.967   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      26.397  -6.696   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      24.358  -8.415   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      25.351  -9.592   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      22.842  -8.686   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      22.319 -10.135   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   56                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   56                                                  
CONECT   21   20   22   53                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   51                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   49                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   45                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   35   44                                                  
CONECT   44   43                                                            
CONECT   45   33   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   28   48                                                  
CONECT   48   47                                                            
CONECT   49   26   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   24   52   53                                             
CONECT   52   51                                                            
CONECT   53   51   21   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   20   16   57                                             
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
N-[6-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl)-2-methyl-5-oxoheptyl]butanimidate	Generator

Chemical Formula

C₄₃H₇₃NO₁₃

Average Mass

812.0510 Da

Monoisotopic Mass

811.50819 Da

IUPAC Name

N-[6-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)-2-methyl-5-oxoheptyl]butanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(O)=NCC(C)CCC(=O)C(C)C1C(O)CC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C43H73NO13/c1-7-8-32(48)44-19-21(2)9-12-29(46)22(3)33-30(47)18-28-26-11-10-24-17-25(13-15-42(24,5)27(26)14-16-43(28,33)6)55-41-38(53)36(51)39(31(20-45)56-41)57-40-37(52)35(50)34(49)23(4)54-40/h21-28,30-31,33-41,45,47,49-53H,7-20H2,1-6H3,(H,44,48)

InChI Key

CAAZAEDZLMPWRX-UHFFFAOYSA-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
Solanum abutiloides	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

Diterpene glycoside
Cholesterol
Steroidal glycoside
Cholestane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-oxosteroid
21-oxosteroid
Diterpenoid
Oxosteroid
Hydroxysteroid
16-hydroxysteroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Ketone
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Acetal
Polyol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Alcohol
Organic oxide
Primary alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
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	3.11	ChemAxon
pKa (Strongest Acidic)	6.67	ChemAxon
pKa (Strongest Basic)	4.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	228.19 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	208.01 m³·mol⁻¹	ChemAxon
Polarizability	92.41 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

85373000

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]butanimidic acid (NP0317609)

MOL for NP0317609 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]butanimidic acid)

3D MOL for NP0317609 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]butanimidic acid)

3D SDF for NP0317609 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]butanimidic acid)

3D-SDF for NP0317609 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]butanimidic acid)

PDB for NP0317609 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]butanimidic acid)

3D PDB for NP0317609 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]butanimidic acid)

SMILES for NP0317609 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]butanimidic acid)

INCHI for NP0317609 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]butanimidic acid)

Structure for NP0317609 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]butanimidic acid)

3D Structure for NP0317609 (n-[6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]butanimidic acid)