NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(2s,3s,4s,5s,6r)-6-{[(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-3a,10,11-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0233948)

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Record Information

Version

2.0

Created at

2022-09-06 15:44:25 UTC

Updated at

2022-09-06 15:44:25 UTC

NP-MRD ID

NP0233948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-{[(2s,3s,4s,5s,6r)-6-{[(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-3a,10,11-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Denin 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. (2r,3r,4s,5s,6r)-2-{[(2s,3s,4s,5s,6r)-6-{[(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-3a,10,11-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol was first documented in 2003 (PMID: 14629995). Based on a literature review very few articles have been published on Denin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217442D          

 47 52  0  0  1  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125   -4.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8004   -5.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   -5.8649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762   -5.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519   -6.4956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7716   -7.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   -6.3504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3959   -6.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1443   -5.5745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9565   -5.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 20 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  6  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 39  1  1  0  0  0
  9 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
  4 46  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
    4.9606    2.0177    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.7796    0.7088 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2854   -0.4615    1.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6326    0.0970    0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5620   -0.6857    0.6483 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.9485   -2.0685    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 35 33  1  0
 33 34  1  0
 33 31  1  0
 31 32  1  0
 16 18  1  0
 31  4  1  0
 16 24  1  0
 46 37  1  0
 11 26  1  0
  9 29  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 19 70  1  6
 21 74  1  0
 18 69  1  1
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 25 79  1  0
 26 80  1  6
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  6
 30 86  1  0
 30 87  1  0
  6 53  1  1
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  1
 12 62  1  6
 13 63  1  0
 14 64  1  1
 15 65  1  0
 17 66  1  0
 17 67  1  0
 17 68  1  0
  4 52  1  1
  2 51  1  6
  1 48  1  0
  1 49  1  0
  1 50  1  0
 35 92  1  6
 37 93  1  6
 39 94  1  1
 40 95  1  0
 40 96  1  0
 41 97  1  0
 42 98  1  6
 43 99  1  0
 44100  1  1
 45101  1  0
 46102  1  6
 47103  1  0
 33 90  1  6
 34 91  1  0
 31 88  1  1
 32 89  1  0
M  END


  Mrv1652309062217442D          

 47 52  0  0  1  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125   -4.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8004   -5.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   -5.8649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762   -5.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519   -6.4956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7716   -7.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   -6.3504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3959   -6.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1443   -5.5745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9565   -5.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 20 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  6  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 39  1  1  0  0  0
  9 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
  4 46  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0233948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)[C@H]1CC[C@]2(O)[C@@H]3CCC4C[C@H](CC[C@]4(C)[C@H]3[C@H](O)[C@@H](O)[C@]12C)O[C@@H]1O[C@@H](C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O14/c1-13(35)17-8-10-33(43)18-6-5-15-11-16(7-9-31(15,3)20(18)22(37)28(42)32(17,33)4)45-29-26(41)24(39)27(14(2)44-29)47-30-25(40)23(38)21(36)19(12-34)46-30/h13-30,34-43H,5-12H2,1-4H3/t13?,14-,15?,16-,17+,18+,19+,20+,21+,22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33-/m0/s1

> <INCHI_KEY>
UNWBBBCIZYEGIZ-OZPWDOPWSA-N

> <FORMULA>
C33H56O14

> <MOLECULAR_WEIGHT>
676.797

> <EXACT_MASS>
676.367006483

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
71.95025421908113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-{[(1S,2S,5S,10R,11S,14S,15S,16S,17S)-11,16,17-trihydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-2.0244311713333327

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.453518775051947

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.926519882709929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2001391595764037

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999997

> <JCHEM_REFRACTIVITY>
161.46880000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-{[(1S,2S,5S,10R,11S,14S,15S,16S,17S)-11,16,17-trihydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.363  -7.289   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.810  -9.228   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.294  -9.499   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.771 -10.948   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.255 -11.219   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.262 -10.042   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.764 -12.125   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.240 -13.574   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.280 -11.854   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      21.272 -13.031   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      20.803 -10.406   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      22.319 -10.135   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   46                                             
CONECT    8    7                                                            
CONECT    9    7   10   41                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   39                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31                                                            
CONECT   33   20   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   16   36                                                  
CONECT   36   35                                                            
CONECT   37   14   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   12   40   41                                             
CONECT   40   39                                                            
CONECT   41   39    9   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    4    7   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₆O₁₄

Average Mass

676.7970 Da

Monoisotopic Mass

676.36701 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-{[(1S,2S,5S,10R,11S,14S,15S,16S,17S)-11,16,17-trihydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)[C@H]1CC[C@]2(O)[C@@H]3CCC4C[C@H](CC[C@]4(C)[C@H]3[C@H](O)[C@@H](O)[C@]12C)O[C@@H]1O[C@@H](C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C33H56O14/c1-13(35)17-8-10-33(43)18-6-5-15-11-16(7-9-31(15,3)20(18)22(37)28(42)32(17,33)4)45-29-26(41)24(39)27(14(2)44-29)47-30-25(40)23(38)21(36)19(12-34)46-30/h13-30,34-43H,5-12H2,1-4H3/t13?,14-,15?,16-,17+,18+,19+,20+,21+,22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33-/m0/s1

InChI Key

UNWBBBCIZYEGIZ-OZPWDOPWSA-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

Not Available

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-hydroxysteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Hydroxysteroid
14-hydroxysteroid
12-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	ChemAxon
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	239.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	161.47 m³·mol⁻¹	ChemAxon
Polarizability	71.95 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

C00000092

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Denin

METLIN ID

Not Available

PubChem Compound

101268475

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gupta VS, Kumar A, Deepak D, Khare A, Khare NK: Pregnanes and pregnane glycosides from Marsdenia roylei. Phytochemistry. 2003 Dec;64(8):1327-33. doi: 10.1016/s0031-9422(03)00468-0. [PubMed:14629995 ]
LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(2s,3s,4s,5s,6r)-6-{[(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-3a,10,11-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0233948)

MOL for NP0233948 ((2r,3r,4s,5s,6r)-2-{[(2s,3s,4s,5s,6r)-6-{[(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-3a,10,11-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0233948 ((2r,3r,4s,5s,6r)-2-{[(2s,3s,4s,5s,6r)-6-{[(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-3a,10,11-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0233948 ((2r,3r,4s,5s,6r)-2-{[(2s,3s,4s,5s,6r)-6-{[(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-3a,10,11-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0233948 ((2r,3r,4s,5s,6r)-2-{[(2s,3s,4s,5s,6r)-6-{[(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-3a,10,11-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0233948 ((2r,3r,4s,5s,6r)-2-{[(2s,3s,4s,5s,6r)-6-{[(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-3a,10,11-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0233948 ((2r,3r,4s,5s,6r)-2-{[(2s,3s,4s,5s,6r)-6-{[(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-3a,10,11-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0233948 ((2r,3r,4s,5s,6r)-2-{[(2s,3s,4s,5s,6r)-6-{[(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-3a,10,11-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0233948 ((2r,3r,4s,5s,6r)-2-{[(2s,3s,4s,5s,6r)-6-{[(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-3a,10,11-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0233948 ((2r,3r,4s,5s,6r)-2-{[(2s,3s,4s,5s,6r)-6-{[(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-3a,10,11-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0233948 ((2r,3r,4s,5s,6r)-2-{[(2s,3s,4s,5s,6r)-6-{[(1s,3as,3br,7s,9as,9bs,10s,11s,11as)-3a,10,11-trihydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)