NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-5,9-dimethyl-14-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate (NP0227047)

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Record Information

Version

2.0

Created at

2022-09-06 06:16:03 UTC

Updated at

2022-09-06 06:16:03 UTC

NP-MRD ID

NP0227047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-5,9-dimethyl-14-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

Description

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4S,5R,9S,10R,13R,14R)-5,9-dimethyl-14-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-5-carboxylate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4S,5R,9S,10R,13R,14R)-5,9-dimethyl-14-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-5-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062208162D          

 45 50  0  0  1  0            999 V2000
    1.8257    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.0115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6242    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -0.9782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8136   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -1.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -2.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -3.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4878   -3.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -4.5740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6725   -5.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -5.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -4.6806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0364   -5.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -4.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0336   -4.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -3.2636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6669   -2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -0.7987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7596   -1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.4671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1726    0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    0.5335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1586    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7854   -0.2403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5987   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -1.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -1.2908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9855   -2.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -2.2028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0855   -2.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988   -3.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253   -1.5677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1386   -1.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -0.7942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5652   -0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253   -0.6557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9386    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -0.8483    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  6 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 25 30  1  0  0  0  0
  2 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  1  0  0  0
 31 45  1  0  0  0  0
 25 45  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
    1.2583   -1.2609    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    0.1948    1.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3033    0.9053    2.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    2.2993    2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    2.2201    1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    1.4246    0.1889 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9384    2.5049   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    0.4876    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -0.7393   -0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    0.8866   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654   -0.0822   -0.2177 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1846    0.1004   -2.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    0.9009    0.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1911    0.1426   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -0.3074   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.1576   -0.1626 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8230    0.1815    2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6115    1.0292   -1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 55  1  0
  7 56  1  0
  7 57  1  0
 22 69  1  6
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 45 96  1  0
 45 97  1  0
 31 82  1  1
 32 83  1  0
 32 84  1  0
 34 85  1  1
 36 86  1  1
 37 87  1  0
 37 88  1  0
 38 89  1  0
 39 90  1  6
 40 91  1  0
 41 92  1  1
 42 93  1  0
 43 94  1  6
 44 95  1  0
 27 76  1  1
 26 74  1  0
 26 75  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  1
 11 58  1  1
 13 59  1  1
 14 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  6
 17 64  1  0
 18 65  1  6
 19 66  1  0
 20 67  1  1
 21 68  1  0
M  END


  Mrv1652309062208162D          

 45 50  0  0  1  0            999 V2000
    1.8257    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.0115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6242    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -0.9782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8136   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -1.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -2.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -3.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4878   -3.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -4.5740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6725   -5.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -5.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -4.6806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0364   -5.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -4.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0336   -4.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -3.2636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6669   -2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -0.7987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7596   -1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.4671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1726    0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    0.5335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1586    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7854   -0.2403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5987   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -1.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -1.2908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9855   -2.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -2.2028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0855   -2.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988   -3.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253   -1.5677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1386   -1.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -0.7942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5652   -0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253   -0.6557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9386    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -0.8483    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  6 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 25 30  1  0  0  0  0
  2 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  1  0  0  0
 31 45  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C1)CC[C@@H]23)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O13/c1-30-7-3-8-31(2,29(41)45-28-26(40)24(38)22(36)18(13-34)44-28)19(30)6-9-32-10-15(4-5-20(30)32)16(11-32)14-42-27-25(39)23(37)21(35)17(12-33)43-27/h15-28,33-40H,3-14H2,1-2H3/t15-,16+,17-,18-,19+,20+,21-,22-,23+,24+,25-,26-,27-,28+,30-,31-,32+/m1/s1

> <INCHI_KEY>
JBJCSGDZBMQGTQ-BBVTYKAPSA-N

> <FORMULA>
C32H52O13

> <MOLECULAR_WEIGHT>
644.755

> <EXACT_MASS>
644.340791734

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
67.86901316074511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4S,5R,9S,10R,13R,14R)-5,9-dimethyl-14-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_LOGP>
-0.2421520503333316

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.4244212906049

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90246485143553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834118052743

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
154.28230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4S,5R,9S,10R,13R,14R)-5,9-dimethyl-14-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <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       3.408   1.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.857  -0.022   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.899   1.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.402   0.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.863  -0.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.821  -1.826   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.119  -2.655   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.230  -3.248   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.703  -3.447   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.166  -4.471   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.575  -5.893   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.511  -7.116   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.919  -8.538   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.855  -9.761   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.264 -11.183   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.392  -8.737   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.801 -10.159   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.456  -7.514   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.929  -7.713   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.048  -6.092   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.112  -4.869   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.318  -1.491   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.285  -2.656   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.774  -2.341   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.208  -0.872   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.322   0.124   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.752   0.996   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.296   2.224   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.874   1.924   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.328   0.347   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.466  -0.449   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.984  -0.707   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.519  -2.151   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.038  -2.410   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.573  -3.854   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.091  -4.112   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.626  -5.556   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.144  -5.814   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.074  -2.926   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.592  -3.185   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.539  -1.482   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.522  -0.297   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.021  -1.224   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.485   0.220   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.306  -1.583   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22   30                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   22                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    6    2   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30   45                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25    2                                                  
CONECT   31   27   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45   31   25                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4S,5R,9S,10R,13R,14R)-5,9-dimethyl-14-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0,.0,]hexadecane-5-carboxylic acid	Generator

Chemical Formula

C₃₂H₅₂O₁₃

Average Mass

644.7550 Da

Monoisotopic Mass

644.34079 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C1)CC[C@@H]23)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C32H52O13/c1-30-7-3-8-31(2,29(41)45-28-26(40)24(38)22(36)18(13-34)44-28)19(30)6-9-32-10-15(4-5-20(30)32)16(11-32)14-42-27-25(39)23(37)21(35)17(12-33)43-27/h15-28,33-40H,3-14H2,1-2H3/t15-,16+,17-,18-,19+,20+,21-,22-,23+,24+,25-,26-,27-,28+,30-,31-,32+/m1/s1

InChI Key

JBJCSGDZBMQGTQ-BBVTYKAPSA-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Kaurane diterpenoid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary 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	-0.24	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	154.28 m³·mol⁻¹	ChemAxon
Polarizability	67.87 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162962687

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-5,9-dimethyl-14-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate (NP0227047)

MOL for NP0227047 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-5,9-dimethyl-14-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D MOL for NP0227047 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-5,9-dimethyl-14-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D SDF for NP0227047 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-5,9-dimethyl-14-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D-SDF for NP0227047 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-5,9-dimethyl-14-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

PDB for NP0227047 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-5,9-dimethyl-14-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D PDB for NP0227047 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-5,9-dimethyl-14-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

SMILES for NP0227047 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-5,9-dimethyl-14-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

INCHI for NP0227047 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-5,9-dimethyl-14-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

Structure for NP0227047 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-5,9-dimethyl-14-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D Structure for NP0227047 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-5,9-dimethyl-14-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)