NP-MRD: Showing NP-Card for 1-[(1s,3as,3br,5as,7s,9as,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4r,5r,6r)-3-hydroxy-4-methoxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone (NP0256397)

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Record Information

Version

2.0

Created at

2022-09-07 21:12:36 UTC

Updated at

2022-09-07 21:12:36 UTC

NP-MRD ID

NP0256397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(1s,3as,3br,5as,7s,9as,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4r,5r,6r)-3-hydroxy-4-methoxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone

Description

UNII-46K1O86XNH 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. 1-[(1s,3as,3br,5as,7s,9as,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4r,5r,6r)-3-hydroxy-4-methoxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone is found in Caralluma tuberculata. Based on a literature review very few articles have been published on UNII-46K1O86XNH.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223122D          

 46 51  0  0  1  0            999 V2000
    9.9799    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966    3.9518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405    3.4663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0723    2.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7920    2.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208    4.2423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6329    4.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890    4.8730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5693    5.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769    4.7278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9450    5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  1  0  0  0
 13 30  1  0  0  0  0
  8 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
   -5.6870    2.8496    1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2158    2.6589    0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    1.3898    0.1198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1453    1.5402   -0.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6250    2.1290    1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    0.1801   -0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.0608   -0.5519    0.7165 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1731    0.3980    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3606    0.3222    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6458    0.9998    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6483    0.6410   -2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    0.6442   -1.0036 C   0  0  1  0  0  0  0  0  0  0  0  0
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 45 36  1  0
 30  8  1  0
 17 11  1  0
 28 20  1  0
 28 16  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  1
  4 51  1  6
  5 52  1  0
  6 53  1  1
  8 54  1  1
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  1
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  6
 17 68  1  1
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 21 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  6
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 29 84  1  0
 24 77  1  0
 24 78  1  0
 24 79  1  0
 30 85  1  0
 30 86  1  0
 32 87  1  6
 33 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  6
 36 92  1  6
 38 93  1  1
 39 94  1  0
 39 95  1  0
 40 96  1  0
 41 97  1  1
 42 98  1  0
 43 99  1  1
 44100  1  0
 45101  1  6
 46102  1  0
M  END


  Mrv1652309072223122D          

 46 51  0  0  1  0            999 V2000
    9.9799    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966    3.9518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405    3.4663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0723    2.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7920    2.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208    4.2423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6329    4.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890    4.8730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5693    5.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769    4.7278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9450    5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  1  0  0  0
 13 30  1  0  0  0  0
  8 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0256397

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C(C)=O)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O12/c1-16(36)20-10-13-34(41)22-7-6-18-14-19(8-11-32(18,3)21(22)9-12-33(20,34)4)44-31-27(40)29(42-5)28(17(2)43-31)46-30-26(39)25(38)24(37)23(15-35)45-30/h17-31,35,37-41H,6-15H2,1-5H3/t17-,18+,19+,20-,21+,22-,23-,24+,25+,26-,27-,28-,29-,30+,31+,32+,33-,34+/m1/s1

> <INCHI_KEY>
WXLJRYSLYQBMGF-RUFGMRSTSA-N

> <FORMULA>
C34H56O12

> <MOLECULAR_WEIGHT>
656.81

> <EXACT_MASS>
656.377177243

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.97051145850216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.0539570779999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.52865648305961

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.976691475852626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565261346

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
162.3919

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      18.629   3.574   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.558  -2.907   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.167   7.377   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.160   6.199   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.676   6.471   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.668   5.293   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      20.145   3.845   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.199   7.919   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      21.715   8.190   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      19.206   9.096   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      19.729  10.545   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.690   8.825   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.697  10.002   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   28                                             
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   16   20   29                                             
CONECT   29   28                                                            
CONECT   30   13    8                                                       
CONECT   31    6   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    3   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₆O₁₂

Average Mass

656.8100 Da

Monoisotopic Mass

656.37718 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C(C)=O)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H56O12/c1-16(36)20-10-13-34(41)22-7-6-18-14-19(8-11-32(18,3)21(22)9-12-33(20,34)4)44-31-27(40)29(42-5)28(17(2)43-31)46-30-26(39)25(38)24(37)23(15-35)45-30/h17-31,35,37-41H,6-15H2,1-5H3/t17-,18+,19+,20-,21+,22-,23-,24+,25+,26-,27-,28-,29-,30+,31+,32+,33-,34+/m1/s1

InChI Key

WXLJRYSLYQBMGF-RUFGMRSTSA-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
Caralluma tuberculata	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Pregnane-skeleton
20-oxosteroid
Oxosteroid
Hydroxysteroid
14-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
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	1.05	ChemAxon
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.39 m³·mol⁻¹	ChemAxon
Polarizability	71.97 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

81367665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

138393966

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(1s,3as,3br,5as,7s,9as,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4r,5r,6r)-3-hydroxy-4-methoxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone (NP0256397)

MOL for NP0256397 (1-[(1s,3as,3br,5as,7s,9as,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4r,5r,6r)-3-hydroxy-4-methoxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone)

3D MOL for NP0256397 (1-[(1s,3as,3br,5as,7s,9as,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4r,5r,6r)-3-hydroxy-4-methoxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone)

3D SDF for NP0256397 (1-[(1s,3as,3br,5as,7s,9as,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4r,5r,6r)-3-hydroxy-4-methoxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone)

3D-SDF for NP0256397 (1-[(1s,3as,3br,5as,7s,9as,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4r,5r,6r)-3-hydroxy-4-methoxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone)

PDB for NP0256397 (1-[(1s,3as,3br,5as,7s,9as,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4r,5r,6r)-3-hydroxy-4-methoxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone)

3D PDB for NP0256397 (1-[(1s,3as,3br,5as,7s,9as,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4r,5r,6r)-3-hydroxy-4-methoxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone)

SMILES for NP0256397 (1-[(1s,3as,3br,5as,7s,9as,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4r,5r,6r)-3-hydroxy-4-methoxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone)

INCHI for NP0256397 (1-[(1s,3as,3br,5as,7s,9as,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4r,5r,6r)-3-hydroxy-4-methoxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone)

Structure for NP0256397 (1-[(1s,3as,3br,5as,7s,9as,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4r,5r,6r)-3-hydroxy-4-methoxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone)

3D Structure for NP0256397 (1-[(1s,3as,3br,5as,7s,9as,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4r,5r,6r)-3-hydroxy-4-methoxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone)