NP-MRD: Showing NP-Card for 4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one (NP0303048)

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Record Information

Version

2.0

Created at

2022-09-10 17:03:23 UTC

Updated at

2022-09-10 17:03:23 UTC

NP-MRD ID

NP0303048

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one

Description

Uzarigenin-glucoside-canaroside, also known as UGGC, belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. 4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one is found in Digitalis chalcantha. 4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one was first documented in 1985 (PMID: 17345269). Based on a literature review very few articles have been published on Uzarigenin-glucoside-canaroside (PMID: 4095197).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102219032D          

 47 53  0  0  1  0            999 V2000
    8.3844    3.8066    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
    8.6360    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  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
    8.6072    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542   -2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  1  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
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    1.5660   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6708    0.6076    0.0000 C   0  0  0  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
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1996    1.9643    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  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
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  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
 25 24  1  6  0  0  0
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 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
 22 42  1  0  0  0  0
 17 42  1  0  0  0  0
  4 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
    3.8854    2.8339    2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3236    0.1103   -0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4288   -0.4586    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 43  1  0
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 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  6
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 22 42  1  0
 46  2  1  0
 15  6  1  0
 42 17  1  0
 26 20  1  0
 40 29  1  0
 37 32  1  0
 40 25  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  1
  4 52  1  1
 43 96  1  0
 43 97  1  0
 44 98  1  6
 45 99  1  0
 46100  1  6
 47101  1  0
  6 53  1  1
  7 54  1  6
  8 55  1  0
  9 56  1  1
 10 57  1  0
 11 58  1  6
 12 59  1  0
 12 60  1  0
 13 61  1  0
 15 62  1  6
 17 63  1  6
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  6
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  1
 26 77  1  6
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  6
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 33 86  1  0
 37 87  1  0
 37 88  1  0
 42 94  1  0
 42 95  1  0
M  END


  Mrv1652309102219032D          

 47 53  0  0  1  0            999 V2000
    8.3844    3.8066    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
    8.6360    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  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
    8.6072    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542   -2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  1  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
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   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  0  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
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1996    1.9643    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  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
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  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
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
 22 42  1  0  0  0  0
 17 42  1  0  0  0  0
  4 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0303048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1OC(C[C@@H](O)[C@@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CCC32O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O12/c1-17-28(39)24(37)14-27(44-17)47-31-30(41)29(40)25(15-36)46-32(31)45-20-6-9-33(2)19(13-20)4-5-23-22(33)7-10-34(3)21(8-11-35(23,34)42)18-12-26(38)43-16-18/h12,17,19-25,27-32,36-37,39-42H,4-11,13-16H2,1-3H3/t17-,19+,20+,21-,22+,23-,24-,25-,27?,28-,29-,30+,31-,32-,33+,34-,35?/m1/s1

> <INCHI_KEY>
DZIKSWKAPREDIH-WDTGYIAMSA-N

> <FORMULA>
C35H54O12

> <MOLECULAR_WEIGHT>
666.805

> <EXACT_MASS>
666.361527179

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.73908878971324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.4732313253333351

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.57294455029174

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182634455075658

> <JCHEM_PKA_STRONGEST_BASIC>
0.2422068983290372

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
165.4128

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,5S,7S,10R,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3-{[(4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      15.651   7.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.120   4.480   0.000  0.00  0.00           O+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      16.067   0.406   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.497  -3.939   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.981  -4.210   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.028  -1.314   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.089   3.938   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.573   3.667   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.619   6.564   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   20   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   40                                             
CONECT   30   29                                                            
CONECT   31   29   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   32                                                       
CONECT   38   31   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   25   29   41                                             
CONECT   41   40                                                            
CONECT   42   22   17                                                       
CONECT   43    4   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    2   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
UGGC	MeSH

Chemical Formula

C₃₅H₅₄O₁₂

Average Mass

666.8050 Da

Monoisotopic Mass

666.36153 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1OC(C[C@@H](O)[C@@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CCC32O)C2=CC(=O)OC2)C1

InChI Identifier

InChI=1S/C35H54O12/c1-17-28(39)24(37)14-27(44-17)47-31-30(41)29(40)25(15-36)46-32(31)45-20-6-9-33(2)19(13-20)4-5-23-22(33)7-10-34(3)21(8-11-35(23,34)42)18-12-26(38)43-16-18/h12,17,19-25,27-32,36-37,39-42H,4-11,13-16H2,1-3H3/t17-,19+,20+,21-,22+,23-,24-,25-,27?,28-,29-,30+,31-,32-,33+,34-,35?/m1/s1

InChI Key

DZIKSWKAPREDIH-WDTGYIAMSA-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
Isoplexis chalcantha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
Hydroxysteroid
14-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.47	ChemAxon
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	165.41 m³·mol⁻¹	ChemAxon
Polarizability	72.74 Å³	ChemAxon
Number of Rings	7	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

153221

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

175874

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Navarro E, Boada J, Rodriguez R, Martin P, Breton J, Gonzalez AG: Pharmacological study of uzarigenin-glucoside-canaroside. Planta Med. 1985 Dec;51(6):498-500. doi: 10.1055/s-2007-969574. [PubMed:17345269 ]
Navarro E, Boada J, Rodriguez R, Martin P, Breton J, Gonzalez AG: Pharmacological study of uzarigenin-glucoside-canaroside. Planta Med. 1985 Dec;(6):498-500. [PubMed:4095197 ]
LOTUS database [Link]

Showing NP-Card for 4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one (NP0303048)

MOL for NP0303048 (4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

3D MOL for NP0303048 (4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

3D SDF for NP0303048 (4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

3D-SDF for NP0303048 (4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

PDB for NP0303048 (4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

3D PDB for NP0303048 (4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

SMILES for NP0303048 (4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

INCHI for NP0303048 (4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

Structure for NP0303048 (4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)

3D Structure for NP0303048 (4-[(1r,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,3r,4s,5s,6r)-3-{[(4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one)