NP-MRD: Showing NP-Card for methyl (2r,4ar,6r,6as,10ar,10bs)-2-[(2s,3s,4s,5s)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate (NP0292401)

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Record Information

Version

2.0

Created at

2022-09-09 23:55:16 UTC

Updated at

2022-09-09 23:55:17 UTC

NP-MRD ID

NP0292401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r,4ar,6r,6as,10ar,10bs)-2-[(2s,3s,4s,5s)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate

Description

Methyl (2R,4aR,6R,6aS,10aR,10bS)-2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. methyl (2r,4ar,6r,6as,10ar,10bs)-2-[(2s,3s,4s,5s)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate is found in Tinospora crispa. Based on a literature review very few articles have been published on methyl (2R,4aR,6R,6aS,10aR,10bS)-2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201552D          

 44 48  0  0  1  0            999 V2000
   -1.3480   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6819   -1.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.2980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5463   -0.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470    0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    0.6940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4896    1.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -0.0205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870   -0.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.6349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -6.3493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -6.3493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.6349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  1  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  6  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  1  0  0  0
 30 43  1  0  0  0  0
  5 43  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
   -4.1990    5.2936    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147    4.5764    0.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769    3.3678    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154    3.0048    1.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    2.6896    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    3.2506   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    2.5752   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    2.2148   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432    1.4655    0.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2113    0.1193    0.9572 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5280   -0.0140    2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    0.0117    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -1.2001    0.6458 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3859   -1.3829   -0.4406 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7916   -1.5072   -1.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -2.5235   -0.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2765   -3.4228   -1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   -4.6958   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604   -2.0099    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -0.8519   -0.6755 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6170    0.1433   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   -0.1934   -0.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0032    0.6645   -1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535   -2.3333    0.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -2.2316    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -3.0314   -0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -1.0504    0.5484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5590   -0.7346   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    0.3296   -0.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6311   -0.2428    0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -0.1214   -0.3202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7441    0.6440    0.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849   -0.0042    0.9119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4306   -0.6770    2.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    0.2934    3.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5790   -0.9137    0.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6048   -0.1820   -0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443   -1.5332   -1.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1036   -2.8716   -1.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -1.4860   -0.7563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6194   -1.8570   -1.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    1.4224    0.6709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5072    1.2047    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888    5.0916    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8958    6.3825    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757    4.1756   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2056    0.8760    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -0.1621   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849   -1.0673    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -0.6710   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628   -3.0368    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -5.0382   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -5.3796   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -4.5593   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395   -1.1782   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -0.8926   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5049    0.6850   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1613    0.5423   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    0.3746    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    1.4265   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -1.4470    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -0.5400   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5191    0.8078    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0468    0.3343    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
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 15 60  1  0
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 24 70  1  0
 13 59  1  1
 12 57  1  0
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 11 54  1  0
 11 55  1  0
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 28 71  1  1
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 30 74  1  6
 32 75  1  6
 34 76  1  1
 35 77  1  0
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 37 80  1  1
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  9 53  1  1
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  7 49  1  0
  7 50  1  0
  6 48  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END


  Mrv1652309102201552D          

 44 48  0  0  1  0            999 V2000
   -1.3480   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6819   -1.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.2980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5463   -0.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470    0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    0.6940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4896    1.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -0.0205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870   -0.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.6349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -6.3493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -6.3493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.6349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  1  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  6  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  1  0  0  0
 30 43  1  0  0  0  0
  5 43  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0292401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1O[C@H](OC)[C@](O)([C@@H]1O)[C@H]1C[C@]2(C)[C@@H](C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)[C@@H]2CCC=C3C(=O)OC)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O15/c1-27-10-17(29(37)21(34)25(39-4)44-26(29)40-5)42-23(36)13(27)9-16(28(2)12(22(35)38-3)7-6-8-15(27)28)43-24-20(33)19(32)18(31)14(11-30)41-24/h7,13-21,24-26,30-34,37H,6,8-11H2,1-5H3/t13-,14+,15+,16+,17+,18+,19-,20+,21+,24-,25-,26-,27+,28+,29+/m0/s1

> <INCHI_KEY>
DVRWWIZHWDSNQB-LOAOGSGASA-N

> <FORMULA>
C29H44O15

> <MOLECULAR_WEIGHT>
632.656

> <EXACT_MASS>
632.268020717

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.302141258850284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,4aR,6R,6aS,10aR,10bS)-2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate

> <JCHEM_LOGP>
-1.038035904666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.154806379009871

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.040042701928462

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835454156583

> <JCHEM_POLAR_SURFACE_AREA>
220.12999999999997

> <JCHEM_REFRACTIVITY>
144.81440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,4aR,6R,6aS,10aR,10bS)-2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4aH,5H,6H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate

> <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      -2.516  -5.184   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.746  -6.517   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.206  -6.517   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.564  -7.851   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494  -1.183   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.740  -2.088   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.087  -0.556   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.753  -1.326   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.419  -0.556   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.248   0.975   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.754   1.295   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.381   2.702   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.475   3.948   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.524  -0.038   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.056  -0.199   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.494  -3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.494  -6.517   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.104  -7.851   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.874  -9.185   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.414  -9.185   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.184 -10.518   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.724 -10.518   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.494  -9.185   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.414 -11.852   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.184 -13.186   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.874 -11.852   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.104 -13.186   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.104 -10.518   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.564 -10.518   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  -6.517   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   43                                                  
CONECT   10    9   11   12   28                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15   16   23                                             
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   14   24                                                  
CONECT   24   23                                                            
CONECT   25   13   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   10   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   30    5    9   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2R,4ar,6R,6as,10ar,10BS)-2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,4ah,5H,6H,6ah,9H,10H,10ah,10BH-naphtho[2,1-c]pyran-7-carboxylic acid	Generator

Chemical Formula

C₂₉H₄₄O₁₅

Average Mass

632.6560 Da

Monoisotopic Mass

632.26802 Da

IUPAC Name

methyl (2R,4aR,6R,6aS,10aR,10bS)-2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate

Traditional Name

methyl (2R,4aR,6R,6aS,10aR,10bS)-2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4aH,5H,6H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate

CAS Registry Number

Not Available

SMILES

CO[C@H]1O[C@H](OC)[C@](O)([C@@H]1O)[C@H]1C[C@]2(C)[C@@H](C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)[C@@H]2CCC=C3C(=O)OC)C(=O)O1

InChI Identifier

InChI=1S/C29H44O15/c1-27-10-17(29(37)21(34)25(39-4)44-26(29)40-5)42-23(36)13(27)9-16(28(2)12(22(35)38-3)7-6-8-15(27)28)43-24-20(33)19(32)18(31)14(11-30)41-24/h7,13-21,24-26,30-34,37H,6,8-11H2,1-5H3/t13-,14+,15+,16+,17+,18+,19-,20+,21+,24-,25-,26-,27+,28+,29+/m0/s1

InChI Key

DVRWWIZHWDSNQB-LOAOGSGASA-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
Tinospora crispa	LOTUS Database	35616633

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
Diterpene lactone
Diterpenoid
Clerodane diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Naphthopyran
Glycosyl compound
O-glycosyl compound
Naphthalene
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Pyran
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen 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	-1	ChemAxon
pKa (Strongest Acidic)	11.04	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.81 m³·mol⁻¹	ChemAxon
Polarizability	63.3 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

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

163000674

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2r,4ar,6r,6as,10ar,10bs)-2-[(2s,3s,4s,5s)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate (NP0292401)

MOL for NP0292401 (methyl (2r,4ar,6r,6as,10ar,10bs)-2-[(2s,3s,4s,5s)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

3D MOL for NP0292401 (methyl (2r,4ar,6r,6as,10ar,10bs)-2-[(2s,3s,4s,5s)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

3D SDF for NP0292401 (methyl (2r,4ar,6r,6as,10ar,10bs)-2-[(2s,3s,4s,5s)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

3D-SDF for NP0292401 (methyl (2r,4ar,6r,6as,10ar,10bs)-2-[(2s,3s,4s,5s)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

PDB for NP0292401 (methyl (2r,4ar,6r,6as,10ar,10bs)-2-[(2s,3s,4s,5s)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

3D PDB for NP0292401 (methyl (2r,4ar,6r,6as,10ar,10bs)-2-[(2s,3s,4s,5s)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

SMILES for NP0292401 (methyl (2r,4ar,6r,6as,10ar,10bs)-2-[(2s,3s,4s,5s)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

INCHI for NP0292401 (methyl (2r,4ar,6r,6as,10ar,10bs)-2-[(2s,3s,4s,5s)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

Structure for NP0292401 (methyl (2r,4ar,6r,6as,10ar,10bs)-2-[(2s,3s,4s,5s)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)

3D Structure for NP0292401 (methyl (2r,4ar,6r,6as,10ar,10bs)-2-[(2s,3s,4s,5s)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-6a,10b-dimethyl-4-oxo-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate)