NP-MRD: Showing NP-Card for Colubrinoside (NP0052071)

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Record Information

Version

1.0

Created at

2022-04-27 23:14:42 UTC

Updated at

2022-04-27 23:14:43 UTC

NP-MRD ID

NP0052071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Colubrinoside

Description

(2R,3S,4R,5S)-4-{[(2S,3R,4S,5R,6R)-5-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Tricosan-7-yl]oxy}oxan-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Colubrinoside is found in Colubrina asiatica . Based on a literature review very few articles have been published on (2R,3S,4R,5S)-4-{[(2S,3R,4S,5R,6R)-5-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Tricosan-7-yl]oxy}oxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282201142D          

 69 77  0  0  1  0            999 V2000
    5.7026    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189    1.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5171    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991    2.2493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3828    1.4873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8846    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    1.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0631    2.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3794    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    2.0907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9061    1.2827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    1.3876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8835    2.2538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4292    3.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    2.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    1.7843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2578    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    0.7672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3684   -0.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221    0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    3.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8369    1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386    1.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1567    1.2607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6584    0.6058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3421   -0.1561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5241   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0224    0.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439   -0.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4764    0.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782    0.0580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7962    0.1651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2979   -0.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9816   -1.2518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1636   -1.3589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6619   -0.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8473   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0293   -2.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4834   -1.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3014   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -1.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8031   -2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   -0.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4322    0.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2503    0.4863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5665    1.2482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0648    1.9031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2468    1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9305    1.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3811    2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3846    1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7520   -0.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1125    0.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    2.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712    2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875    3.4395    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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  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
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
  7 14  1  1  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 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
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 20 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 29  1  1  0  0  0
 11 29  1  1  0  0  0
  8 30  1  1  0  0  0
  5 31  1  1  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  2 34  1  1  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  1  0  0  0
 37 42  1  6  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  1  0  0  0
 49 50  1  0  0  0  0
 46 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 45 55  1  6  0  0  0
 56 55  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 56 61  1  0  0  0  0
 59 62  1  6  0  0  0
 58 63  1  1  0  0  0
 57 64  1  1  0  0  0
 44 65  1  6  0  0  0
 36 66  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
M  END

     RDKit          3D

147155  0  0  0  0  0  0  0  0999 V2000
   -2.3713   -0.5228    3.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -0.8692    1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -1.9375    1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -0.0022    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -0.3165   -0.6724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8080    0.8314   -1.3137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5022    0.8849   -1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    1.9584   -0.5216 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6129    1.6407    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    0.5279    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.4085   -0.3890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9097   -0.7307   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.7327   -1.0992 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3690    1.5290   -2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    1.3554   -1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    0.2203   -0.9476 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1085   -1.0220   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511    0.1012    0.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0102   -1.1472    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -1.1531    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4608   -0.8982    0.6816 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7751   -0.4962    1.3171 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7008   -1.6559    1.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4557   -2.3989    2.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5604   -2.5405    0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510   -1.1818    1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2659   -0.3034    0.1194 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6760    0.0175   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4706    0.7288    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0622    1.3387    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9036    0.9758    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2386    0.6884    0.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9321   -0.3663   -2.7588 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9459   -0.2983   -1.2278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7371   -1.3505   -0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9807   -1.3802    1.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0619   -4.0221    1.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -2.2636    0.9252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0217   -1.7291    1.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8384   -1.7585    3.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3428   -3.5583    2.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3628   -1.3565   -0.2786 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.8382    0.5941    0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1335    1.4290   -1.2059 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1270    0.5754   -2.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9614    3.2442   -0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6389    2.3802   -0.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126   -1.3209   -1.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2718   -0.3596   -2.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    0.3755    3.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -0.3278    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -1.3443    3.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -1.2891   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    1.7439   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    2.7874   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    2.5545    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.3135    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -0.4348    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282201142D          

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 58 63  1  1  0  0  0
 57 64  1  1  0  0  0
 44 65  1  6  0  0  0
 36 66  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)CO[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@]7(C[C@@]54CO7)O[C@H](C[C@]6(C)O)C=C(C)C)C3(C)C)[C@H]2OC(C)=O)[C@H](O)[C@@H]1O[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28-,29-,30+,31-,32+,33-,34+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44+,46-,47+,48-,49-,50-/m0/s1

> <INCHI_KEY>
XZQXLJBNWHQGAB-HKHLIOOCSA-N

> <FORMULA>
C50H78O19

> <MOLECULAR_WEIGHT>
983.155

> <EXACT_MASS>
982.513730292

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
106.3694997556984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S)-4-{[(2S,3R,4S,5R,6R)-5-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}oxan-3-yl acetate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.7517716679999997

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.511862104532891

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.97398269130212

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981807389537183

> <JCHEM_POLAR_SURFACE_AREA>
268.04999999999995

> <JCHEM_REFRACTIVITY>
238.42930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S)-4-{[(2S,3R,4S,5R,6R)-5-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      10.645   1.754   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.235   3.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.299   4.399   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.772   4.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.181   2.776   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.118   1.554   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.654   2.576   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.718   3.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.308   5.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.835   5.421   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.029   3.903   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.558   2.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.476   1.058   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.019   1.173   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.028   2.590   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.649   4.207   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.668   5.905   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.253   5.442   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.152   4.464   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.904   3.331   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.481   1.833   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.001   1.432   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.688  -0.076   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.092   0.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.400   3.693   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.463   2.578   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.028   1.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.959   2.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.478   4.877   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.902   5.105   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.591   1.354   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.152   5.932   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.488   5.377   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.762   3.376   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.699   2.153   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.226   2.353   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.162   1.131   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.572  -0.291   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.045  -0.491   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.108   0.731   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.509  -1.514   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      17.689   1.331   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.626   0.108   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.153   0.308   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.089  -0.914   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.499  -2.337   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.972  -2.537   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.036  -1.314   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      18.382  -3.959   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.855  -4.159   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      21.436  -3.559   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      22.963  -3.359   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      23.553  -1.937   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      23.899  -4.582   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      22.616  -0.714   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      23.207   0.708   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.734   0.908   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.324   2.330   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.388   3.553   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      22.861   3.353   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      22.270   1.930   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      24.978   4.975   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      26.851   2.530   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      25.670  -0.315   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      20.743   1.730   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      15.816   3.776   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      14.880   4.998   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      13.353   4.798   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      15.470   6.420   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4   32   33                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   31                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   30                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   29                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   22                                                  
CONECT   16   15   17   19   29                                             
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   15   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   16   11                                                       
CONECT   30    8                                                            
CONECT   31    5                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    2   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   66                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   65                                                  
CONECT   45   44   46   55                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   46   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   45   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   64                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60   56                                                       
CONECT   62   59                                                            
CONECT   63   58                                                            
CONECT   64   57                                                            
CONECT   65   44                                                            
CONECT   66   36   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  154    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,4R,5S)-4-{[(2S,3R,4S,5R,6R)-5-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0,.0,.0,.0,]tricosan-7-yl]oxy}oxan-3-yl acetic acid	Generator

Chemical Formula

C₅₀H₇₈O₁₉

Average Mass

983.1550 Da

Monoisotopic Mass

982.51373 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)CO[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@]7(C[C@@]54CO7)O[C@H](C[C@]6(C)O)C=C(C)C)C3(C)C)[C@H]2OC(C)=O)[C@H](O)[C@@H]1O[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28-,29-,30+,31-,32+,33-,34+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44+,46-,47+,48-,49-,50-/m0/s1

InChI Key

XZQXLJBNWHQGAB-HKHLIOOCSA-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, 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
Colubrina asiatica	Plant	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Naphthopyran
O-glycosyl compound
Glycosyl compound
Disaccharide
Naphthalene
Ketal
Pyran
Oxane
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	2.09	ALOGPS
logP	1.75	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.97	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	268.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	238.43 m³·mol⁻¹	ChemAxon
Polarizability	106.37 Å³	ChemAxon
Number of Rings	9	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

162894083

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Colubrinoside (NP0052071)

MOL for NP0052071 (Colubrinoside)

3D MOL for NP0052071 (Colubrinoside)

3D SDF for NP0052071 (Colubrinoside)

3D-SDF for NP0052071 (Colubrinoside)

PDB for NP0052071 (Colubrinoside)

3D PDB for NP0052071 (Colubrinoside)

SMILES for NP0052071 (Colubrinoside)

INCHI for NP0052071 (Colubrinoside)

Structure for NP0052071 (Colubrinoside)

3D Structure for NP0052071 (Colubrinoside)