NP-MRD: Showing NP-Card for 2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0163048)

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Record Information

Version

2.0

Created at

2022-09-02 21:35:03 UTC

Updated at

2022-09-02 21:35:03 UTC

NP-MRD ID

NP0163048

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Ginsenoside Rh1, also known as sanchinoside B2, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ginsenoside Rh1 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, ginsenoside RH1 has been detected, but not quantified in, tea. 2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Gynostemma yixingense, Panax ginseng, Panax japonicus, Panax notoginseng and Panax vietnamensis. This could make ginsenoside RH1 a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv0541 05061311142D          

 45 49  0  0  0  0            999 V2000
    2.1086    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    3.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    2.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    4.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    4.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    1.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5108   -3.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9396   -3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -4.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -4.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 18 33  1  0  0  0  0
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 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
    7.7729    2.4238   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    1.6460   -1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2367    1.0298   -2.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317    1.4818   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    2.0718   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    1.1292   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    0.0445    0.4416 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4759   -0.8951   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3525    0.6967    1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -0.6777    1.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9813    0.3809    2.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9886   -0.0296   -0.2876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8967    0.8979    0.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    2.0357   -0.4798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3750    2.1238   -0.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1075    3.1526   -0.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5483    3.0023   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591    1.7916   -0.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181    4.4621   -0.8746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6958    4.5758   -2.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9326    5.5874    0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    3.2833    0.2389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9081    3.2800    1.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 15 10  1  0
 20 19  1  0
 34 25  1  0
 20 13  1  0
 36 44  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  1
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  6
 16 70  1  1
 17 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  1
 45105  1  0
 45106  1  0
 45107  1  0
 43103  1  0
 43104  1  0
 42101  1  0
 42102  1  0
 40 99  1  1
 41100  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 36 92  1  6
 23 80  1  6
 22 78  1  0
 22 79  1  0
 21 75  1  0
 21 76  1  0
 21 77  1  0
 25 81  1  6
 27 82  1  1
 28 83  1  0
 28 84  1  0
 29 85  1  0
 30 86  1  1
 31 87  1  0
 32 88  1  6
 33 89  1  0
 34 90  1  1
 35 91  1  0
M  END

  Mrv0541 05061311142D          

 45 49  0  0  0  0            999 V2000
    2.1086    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    3.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    2.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    4.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    4.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    1.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -3.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -4.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -4.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -4.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3

> <INCHI_KEY>
RAQNTCRNSXYLAH-UHFFFAOYSA-N

> <FORMULA>
C36H62O9

> <MOLECULAR_WEIGHT>
638.8721

> <EXACT_MASS>
638.439383582

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
73.41780319622906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.4523373623333296

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.170860990607942

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207106820940874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838900957340167

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
171.24170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.936   7.488   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.538   6.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.627   4.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.229   3.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.740   3.823   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.288  -0.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.751  -0.530   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.657   0.715   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.751   1.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.288   1.485   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.953   2.255   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.953   3.795   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.381   1.485   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.381  -0.055   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.953  -0.825   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.968   0.715   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.953  -2.365   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.381  -3.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.713  -2.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.713  -0.825   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.713   0.715   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.359   8.179   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.848   8.579   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.246  10.065   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.048  -0.055   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.380  -0.825   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.380  -2.365   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.715  -3.135   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.036  -4.316   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.048  -3.135   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.057  -4.316   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.715   3.027   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.381  -4.675   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.953  -5.445   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.288  -4.675   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.288  -3.135   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.953  -6.985   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.288  -7.755   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.621  -6.985   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.955  -7.755   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.621  -5.445   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.955  -4.675   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.449  -1.587   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.288  -9.295   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.953 -10.065   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   32                                             
CONECT    5    4                                                            
CONECT    6    7   10   15   43                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15    6   14   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20   30                                                  
CONECT   20   14   19   21   25                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    1   22   24                                                  
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   19   27   29   31                                             
CONECT   31   30                                                            
CONECT   32    4                                                            
CONECT   33   18   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   35   39   42                                                  
CONECT   42   41                                                            
CONECT   43    6                                                            
CONECT   44   38   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
Sanchinoside b2	HMDB
Ginsenoside RH(1)	HMDB
Ginsenoside g-RH(1)	HMDB
Ginsenoside RH1	MeSH

Chemical Formula

C₃₆H₆₂O₉

Average Mass

638.8721 Da

Monoisotopic Mass

638.43938 Da

IUPAC Name

2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3

InChI Key

RAQNTCRNSXYLAH-UHFFFAOYSA-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
Gynostemma yixingense	LOTUS Database	35616633
Panax ginseng	LOTUS Database	35616633
Panax Japonicus	LOTUS Database	35616633
Panax notoginseng	LOTUS Database	35616633
Panax vietnamensis	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Not Available

Substituents

Not Available

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	2.68	ALOGPS
logP	2.45	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	171.24 m³·mol⁻¹	ChemAxon
Polarizability	73.42 Å³	ChemAxon
Number of Rings	5	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

HMDB0039554

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019175

KNApSAcK ID

C00030402

Chemspider ID

21686433

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12855917

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0163048)

MOL for NP0163048 (2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0163048 (2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0163048 (2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0163048 (2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0163048 (2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0163048 (2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0163048 (2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0163048 (2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0163048 (2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0163048 (2-{[7,11-dihydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)