NP-MRD: Showing NP-Card for torvpregnanoside A (NP0042614)

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Record Information

Version

1.0

Created at

2021-06-21 00:14:13 UTC

Updated at

2021-06-30 00:17:48 UTC

NP-MRD ID

NP0042614

Secondary Accession Numbers

None

Natural Product Identification

Common Name

torvpregnanoside A

Provided By

JEOL Database JEOL Logo

Description

1-[(1S,2R,5S,7S,8S,10R,11S,15S)-8-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-13-en-14-yl]ethan-1-one 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. torvpregnanoside A is found in Solanum torvum. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on 1-[(1S,2R,5S,7S,8S,10R,11S,15S)-8-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-13-en-14-yl]ethan-1-one (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102143D          

 96101  0  0  0  0            999 V2000
   -1.1007    6.3572   -6.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656    5.4750   -6.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    5.4659   -6.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    4.6218   -4.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    4.6478   -4.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    3.6555   -3.3031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2880    2.7244   -3.6132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7866    1.7303   -2.5606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6378    0.9035   -1.9737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1081   -0.2064   -1.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0138   -1.0616   -0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -0.4803    0.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8368    0.3650   -0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.9729    0.4836 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6280    1.9342   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -0.0961    1.1765 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5070    0.5172    2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -1.1237    1.8940 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5964   -2.1982    2.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -2.8559    3.5072 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6736   -2.2751    4.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011   -2.4086    4.7699 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5520   -1.7095    6.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -3.8818    4.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9556   -4.0011    4.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335   -4.5918    3.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2216   -5.9975    3.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -4.3631    3.4571 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8106   -5.0721    4.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -1.6537    0.9276 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7393   -2.5046    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -1.0888   -1.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5900   -2.2884   -0.8471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5589   -3.2079   -1.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0185   -4.2238   -0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -2.4556   -2.1315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3612   -1.2446   -2.9709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4018   -0.2675   -2.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1813    0.3933   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.8176   -3.2314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9569    1.6377   -3.9612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4085    2.7546   -4.8749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4122    3.6569   -4.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1373    4.4721   -3.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    6.8232   -7.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    5.7630   -7.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    7.1463   -6.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    5.2874   -4.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    4.1402   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    3.1331   -3.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    2.1059   -4.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349    2.2897   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    0.4598   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.5818   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.2273   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    0.0823    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    1.5667    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    2.4735    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773    1.3992   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    2.6669   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -0.6141    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -0.2142    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -0.6525    2.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -2.7424    3.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.8777    3.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -2.1768    6.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -1.7315    6.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -0.6639    6.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -4.3841    5.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1317   -4.9374    4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -4.2431    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -6.3817    4.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358   -4.8122    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -4.4248    5.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -2.2781    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -2.7189    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -1.5325   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -2.8823   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -1.9556    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389   -3.7002   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -4.7540   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -2.1513   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3750   -3.1369   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -0.7260   -3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795   -1.6045   -3.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0891    0.8887   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    1.1430   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037   -0.3346   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    0.2658   -4.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    0.9707   -4.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452    2.0813   -3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536    3.3375   -5.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    2.2968   -5.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    5.0885   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    3.8436   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728    5.1508   -3.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0  0  0  0
 36 37  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  1  0  0  0  0
 38 37  1  0  0  0  0
 38 32  1  0  0  0  0
 26 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 38 40  1  0  0  0  0
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  9  8  1  0  0  0  0
 20 28  1  0  0  0  0
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  8  7  1  0  0  0  0
 20 19  1  0  0  0  0
 42 41  1  0  0  0  0
 41 40  1  0  0  0  0
 22 23  1  0  0  0  0
 38 39  1  1  0  0  0
 12 30  1  0  0  0  0
 40 89  1  6  0  0  0
 42 43  1  0  0  0  0
 30 18  1  0  0  0  0
 18 16  1  0  0  0  0
  8 52  1  1  0  0  0
 16 14  1  0  0  0  0
 34 35  1  0  0  0  0
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 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
  7  6  1  0  0  0  0
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  4 43  1  0  0  0  0
  4  5  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 30 31  1  0  0  0  0
  7 51  1  6  0  0  0
 43 44  1  1  0  0  0
 36 34  1  0  0  0  0
 32 77  1  6  0  0  0
 10 11  1  0  0  0  0
 24 25  1  0  0  0  0
  4  2  1  0  0  0  0
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  2  3  2  0  0  0  0
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 14 15  1  0  0  0  0
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M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
   -1.1007    6.3572   -6.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656    5.4750   -6.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    5.4659   -6.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    4.6218   -4.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    4.6478   -4.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    3.6555   -3.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    2.7244   -3.6132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7866    1.7303   -2.5606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6378    0.9035   -1.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -0.2064   -1.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0138   -1.0616   -0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -0.4803    0.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8368    0.3650   -0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.9729    0.4836 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6280    1.9342   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -0.0961    1.1765 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5070    0.5172    2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -1.1237    1.8940 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5964   -2.1982    2.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -2.8559    3.5072 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6736   -2.2751    4.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011   -2.4086    4.7699 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5520   -1.7095    6.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -3.8818    4.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9556   -4.0011    4.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335   -4.5918    3.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2216   -5.9975    3.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -4.3631    3.4571 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8106   -5.0721    4.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -1.6537    0.9276 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7393   -2.5046    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -1.0888   -1.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5900   -2.2884   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -3.2079   -1.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0185   -4.2238   -0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -2.4556   -2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612   -1.2446   -2.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -0.2675   -2.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1813    0.3933   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.8176   -3.2314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9569    1.6377   -3.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102143D          

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 28 29  1  0  0  0  0
 14 15  1  0  0  0  0
 12 11  1  0  0  0  0
 29 74  1  0  0  0  0
 28 73  1  6  0  0  0
 22 65  1  6  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 20 64  1  1  0  0  0
 24 69  1  1  0  0  0
 25 70  1  0  0  0  0
 26 71  1  6  0  0  0
 27 72  1  0  0  0  0
 12 56  1  1  0  0  0
 16 61  1  6  0  0  0
 17 62  1  0  0  0  0
 18 63  1  1  0  0  0
 30 75  1  6  0  0  0
 31 76  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 14 57  1  1  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 34 80  1  6  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 10 55  1  1  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
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 42 92  1  0  0  0  0
 42 93  1  0  0  0  0
 35 81  1  0  0  0  0
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  6 50  1  0  0  0  0
  5 48  1  0  0  0  0
 44 94  1  0  0  0  0
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 44 96  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@@]4([H])[C@]3([H])C([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@@]2([H])C1([H])[H])C(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O11/c1-14(34)19-6-7-20-18-13-23(22-12-17(35)8-10-33(22,5)21(18)9-11-32(19,20)4)43-31-28(40)29(25(37)16(3)42-31)44-30-27(39)26(38)24(36)15(2)41-30/h6,15-18,20-31,35-40H,7-13H2,1-5H3/t15-,16+,17-,18-,20-,21-,22+,23-,24-,25+,26+,27+,28+,29-,30-,31-,32+,33+/m0/s1

> <INCHI_KEY>
HRKVOQNDEBVVFO-MUJMYPNZSA-N

> <FORMULA>
C33H52O11

> <MOLECULAR_WEIGHT>
624.768

> <EXACT_MASS>
624.350962494

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.93870255508456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2R,5S,7S,8S,10R,11S,15S)-8-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-14-yl]ethan-1-one

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.0807094796666665

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.483501164750344

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.954416260612765

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909907093886254

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
157.11430000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2R,5S,7S,8S,10R,11S,15S)-8-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-14-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
   -1.1007    6.3572   -6.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656    5.4750   -6.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    5.4659   -6.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    4.6218   -4.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    4.6478   -4.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    3.6555   -3.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    2.7244   -3.6132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7866    1.7303   -2.5606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6378    0.9035   -1.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -0.2064   -1.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0138   -1.0616   -0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -0.4803    0.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8368    0.3650   -0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.9729    0.4836 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6280    1.9342   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -0.0961    1.1765 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5070    0.5172    2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -1.1237    1.8940 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5964   -2.1982    2.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -2.8559    3.5072 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6736   -2.2751    4.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011   -2.4086    4.7699 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5520   -1.7095    6.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -3.8818    4.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9556   -4.0011    4.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2216   -5.9975    3.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6693   -1.6537    0.9276 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7393   -2.5046    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5900   -2.2884   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -3.2079   -1.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.7665   -2.4556   -2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612   -1.2446   -2.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -0.2675   -2.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1813    0.3933   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.8176   -3.2314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9569    1.6377   -3.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    2.7546   -4.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    3.6569   -4.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1373    4.4721   -3.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    6.8232   -7.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2288    1.5667    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9921    2.6669   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -0.6141    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -0.2142    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -0.6525    2.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -2.7424    3.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.8777    3.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6402   -1.7315    6.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -0.6639    6.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -4.3841    5.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4286   -4.2431    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6671   -4.4248    5.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -2.2781    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0275   -1.9556    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 69  1  1
 25 70  1  0
 26 71  1  6
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 30 75  1  6
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 15 60  1  0
 14 57  1  1
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 36 83  1  0
 34 80  1  6
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 33 79  1  0
 37 84  1  0
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 10 55  1  1
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  9 54  1  0
 41 90  1  0
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 39 86  1  0
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 39 88  1  0
 42 92  1  0
 42 93  1  0
 35 81  1  0
  6 49  1  0
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 44 96  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.101   6.357  -6.762  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.066   5.475  -6.013  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.263   5.466  -6.291  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.545   4.622  -4.915  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.292   4.648  -4.421  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.119   3.656  -3.303  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.288   2.724  -3.613  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.787   1.730  -2.561  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.638   0.904  -1.974  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.108  -0.206  -1.023  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.014  -1.062  -0.656  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.917  -0.480   0.268  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.837   0.365  -0.410  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.774   0.973   0.484  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.628   1.934  -0.337  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.631  -0.096   1.177  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.507   0.517   2.126  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.739  -1.124   1.894  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.596  -2.198   2.340  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.107  -2.856   3.507  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.674  -2.275   4.691  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.101  -2.409   4.770  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.552  -1.710   6.049  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.531  -3.882   4.757  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.956  -4.001   4.718  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.934  -4.592   3.537  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.222  -5.997   3.649  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.423  -4.363   3.457  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.811  -5.072   4.556  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.669  -1.654   0.928  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.739  -2.505   1.617  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.172  -1.089  -1.718  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.590  -2.288  -0.847  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.559  -3.208  -1.588  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.019  -4.224  -0.703  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.766  -2.456  -2.131  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.361  -1.245  -2.971  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.402  -0.268  -2.233  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.181   0.393  -1.067  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.858   0.818  -3.231  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.957   1.638  -3.961  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.409   2.755  -4.875  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.412   3.657  -4.131  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.137   4.472  -3.034  0.00  0.00           C+0
HETATM   45  H   UNK     0      -1.618   6.823  -7.607  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.274   5.763  -7.160  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.728   7.146  -6.104  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.513   5.287  -4.756  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.194   4.140  -2.325  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.839   3.133  -3.379  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.939   2.106  -4.462  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.235   2.290  -1.734  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.036   0.460  -2.778  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.034   1.582  -1.438  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.536   0.227  -0.112  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.361   0.082   1.030  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.229   1.567   1.229  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.345   2.474   0.290  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.177   1.399  -1.119  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.992   2.667  -0.846  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.259  -0.614   0.440  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.957  -0.214   2.588  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.281  -0.653   2.774  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.024  -2.742   3.616  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.564  -1.878   3.929  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.099  -2.177   6.930  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.640  -1.732   6.159  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.225  -0.664   6.045  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.195  -4.384   5.672  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.132  -4.937   4.494  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.429  -4.243   2.623  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.462  -6.382   4.135  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.036  -4.812   2.536  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.667  -4.425   5.274  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.147  -2.278   0.162  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.053  -2.719   0.955  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.678  -1.533  -2.598  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.713  -2.882  -0.562  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.027  -1.956   0.102  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.039  -3.700  -2.419  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.248  -4.754  -0.438  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.423  -2.151  -1.307  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.375  -3.137  -2.740  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.276  -0.726  -3.281  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.880  -1.605  -3.890  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.089   0.889  -1.426  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.592   1.143  -0.534  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.504  -0.335  -0.317  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.338   0.266  -4.031  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.562   0.971  -4.586  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.645   2.081  -3.236  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.254   3.337  -5.259  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.927   2.297  -5.749  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.446   5.088  -2.448  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.678   3.844  -2.322  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.873   5.151  -3.482  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4   43    5    2                                                  
CONECT    5    6    4   48                                                  
CONECT    6    7    5   49   50                                             
CONECT    7    8   43    6   51                                             
CONECT    8    9   40    7   52                                             
CONECT    9   10    8   53   54                                             
CONECT   10   32    9   11   55                                             
CONECT   11   10   12                                                       
CONECT   12   30   13   11   56                                             
CONECT   13   14   12                                                       
CONECT   14   16   13   15   57                                             
CONECT   15   14   58   59   60                                             
CONECT   16   18   14   17   61                                             
CONECT   17   16   62                                                       
CONECT   18   30   16   19   63                                             
CONECT   19   20   18                                                       
CONECT   20   21   28   19   64                                             
CONECT   21   22   20                                                       
CONECT   22   24   21   23   65                                             
CONECT   23   22   66   67   68                                             
CONECT   24   26   22   25   69                                             
CONECT   25   24   70                                                       
CONECT   26   28   24   27   71                                             
CONECT   27   26   72                                                       
CONECT   28   26   20   29   73                                             
CONECT   29   28   74                                                       
CONECT   30   12   18   31   75                                             
CONECT   31   30   76                                                       
CONECT   32   33   38   10   77                                             
CONECT   33   34   32   78   79                                             
CONECT   34   33   35   36   80                                             
CONECT   35   34   81                                                       
CONECT   36   37   34   82   83                                             
CONECT   37   36   38   84   85                                             
CONECT   38   37   32   40   39                                             
CONECT   39   38   86   87   88                                             
CONECT   40   38    8   41   89                                             
CONECT   41   42   40   90   91                                             
CONECT   42   41   43   92   93                                             
CONECT   43   42    7    4   44                                             
CONECT   44   43   94   95   96                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  202    0
END

RDKit          3D

96101  0  0  0  0  0  0  0  0999 V2000
   -1.1007    6.3572   -6.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656    5.4750   -6.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    5.4659   -6.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    4.6218   -4.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    4.6478   -4.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    3.6555   -3.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    2.7244   -3.6132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7866    1.7303   -2.5606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6378    0.9035   -1.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -0.2064   -1.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0138   -1.0616   -0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -0.4803    0.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8368    0.3650   -0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.9729    0.4836 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6280    1.9342   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -0.0961    1.1765 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5070    0.5172    2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -1.1237    1.8940 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5964   -2.1982    2.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -2.8559    3.5072 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6736   -2.2751    4.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011   -2.4086    4.7699 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5520   -1.7095    6.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -3.8818    4.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9556   -4.0011    4.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335   -4.5918    3.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2216   -5.9975    3.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -4.3631    3.4571 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8106   -5.0721    4.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -1.6537    0.9276 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7393   -2.5046    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -1.0888   -1.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5900   -2.2884   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -3.2079   -1.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0185   -4.2238   -0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -2.4556   -2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612   -1.2446   -2.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -0.2675   -2.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1813    0.3933   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.8176   -3.2314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9569    1.6377   -3.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    2.7546   -4.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    3.6569   -4.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1373    4.4721   -3.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    6.8232   -7.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    5.7630   -7.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    7.1463   -6.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    5.2874   -4.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    4.1402   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    3.1331   -3.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    2.1059   -4.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349    2.2897   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    0.4598   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.5818   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.2273   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    0.0823    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    1.5667    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    2.4735    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773    1.3992   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    2.6669   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -0.6141    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -0.2142    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -0.6525    2.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -2.7424    3.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.8777    3.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -2.1768    6.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -1.7315    6.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -0.6639    6.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -4.3841    5.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1317   -4.9374    4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -4.2431    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -6.3817    4.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358   -4.8122    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -4.4248    5.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -2.2781    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -2.7189    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -1.5325   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -2.8823   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -1.9556    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389   -3.7002   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -4.7540   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -2.1513   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3750   -3.1369   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -0.7260   -3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795   -1.6045   -3.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0891    0.8887   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    1.1430   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037   -0.3346   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    0.2658   -4.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    0.9707   -4.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452    2.0813   -3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536    3.3375   -5.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    2.2968   -5.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    5.0885   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    3.8436   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728    5.1508   -3.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0
 36 37  1  0
 34 33  1  0
 33 32  1  0
 38 37  1  0
 38 32  1  0
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 24 22  1  0
 22 21  1  0
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 38 40  1  0
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  9  8  1  0
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  8  7  1  0
 20 19  1  0
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  8 52  1  1
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  7  6  1  0
  6  5  1  0
  4 43  1  0
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  6 49  1  0
  6 50  1  0
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 44 94  1  0
 44 95  1  0
 44 96  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂O₁₁

Average Mass

624.7680 Da

Monoisotopic Mass

624.35096 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@@]4([H])[C@]3([H])C([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@@]2([H])C1([H])[H])C(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H52O11/c1-14(34)19-6-7-20-18-13-23(22-12-17(35)8-10-33(22,5)21(18)9-11-32(19,20)4)43-31-28(40)29(25(37)16(3)42-31)44-30-27(39)26(38)24(36)15(2)41-30/h6,15-18,20-31,35-40H,7-13H2,1-5H3/t15-,16+,17-,18-,20-,21-,22+,23-,24-,25+,26+,27+,28+,29-,30-,31-,32+,33+/m0/s1

InChI Key

HRKVOQNDEBVVFO-MUJMYPNZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solanum torvum	JEOL database	Lee, C.-L., et al, Phytochem. 95, 315 (2013)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
20-oxosteroid
Androgen-skeleton
Androstane-skeleton
Hydroxysteroid
3-hydroxysteroid
Oxosteroid
3-beta-hydroxysteroid
Glycosyl compound
Disaccharide
O-glycosyl compound
Oxane
Cyclic alcohol
Ketone
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.77	ALOGPS
logP	1.08	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	157.11 m³·mol⁻¹	ChemAxon
Polarizability	68.94 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	No	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

73212986

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Lee, C.-L., et al. (2013). Lee, C.-L., et al, Phytochem. 95, 315 (2013). Phytochem..

Showing NP-Card for torvpregnanoside A (NP0042614)

MOL for NP0042614 (torvpregnanoside A)

3D MOL for NP0042614 (torvpregnanoside A)

3D SDF for NP0042614 (torvpregnanoside A)

3D-SDF for NP0042614 (torvpregnanoside A)

PDB for NP0042614 (torvpregnanoside A)

3D PDB for NP0042614 (torvpregnanoside A)

SMILES for NP0042614 (torvpregnanoside A)

INCHI for NP0042614 (torvpregnanoside A)

Structure for NP0042614 (torvpregnanoside A)

3D Structure for NP0042614 (torvpregnanoside A)