NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid (NP0207638)

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Record Information

Version

2.0

Created at

2022-09-05 04:19:49 UTC

Updated at

2022-09-05 04:19:49 UTC

NP-MRD ID

NP0207638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid

Description

3,4,5-Trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}methyl)oxane-2-carboxylic acid belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. 3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid is found in Gymnema sylvestre. 3,4,5-Trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}methyl)oxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509212D          

 54 59  0  0  0  0            999 V2000
    4.1763    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125    0.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823   -0.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.6336    0.0000 O   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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 14 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  9 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

120125  0  0  0  0  0  0  0  0999 V2000
   -9.3706    5.1874    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4106    4.5199    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9630    2.2894    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827    2.6061   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066    3.1334   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    1.4376    0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2770    0.8174   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -0.4669   -0.0549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1160   -0.1332    1.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7679    1.0446    1.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.0315    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    0.2230    0.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4892   -0.6166   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -0.8881   -2.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -0.2956   -2.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   -0.6361   -0.8721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4432    0.2079    0.1816 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0251    1.6603    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -0.4561    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -0.4036    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -1.0671    0.4544 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7185   -0.9014    0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9423    0.0998    1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -2.1981    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -2.1132    1.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121   -0.4182   -0.5343 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.4754    0.2249   -0.0960 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6210    0.2942    1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6656    3.0052   -0.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4095    0.3051   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318   -0.7997   -0.8589 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8617   -2.0490   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -1.2297   -0.9407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5988   -2.6112   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400   -3.4049   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3833   -3.8583   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -4.6609    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870   -2.6498    0.6110 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.3795    4.7596    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9174    4.2770   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8038    0.5912   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702    1.5559   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681   -0.9026    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5822    1.0896    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227   -0.8030    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    0.9538    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    1.2803   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -1.4893   -2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    0.7826   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -0.6941   -3.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -1.6821   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    1.9390   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    1.9474    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    2.3556    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4184    0.0332    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0494   -2.1840    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604    0.0125    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    1.1336    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048   -0.2207    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -3.0478    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   -2.4089    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -1.8506    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5045    1.1416   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3862   -0.8732   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    1.0497    2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446    0.6105    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2005    2.3540    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5378    3.9161    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4122    1.9695   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    2.7681   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -0.1943   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3008    0.0315   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -1.2477   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782    0.4283   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6975   -2.6543   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -1.7823   -2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49111  1  0
 49112  1  0
 49113  1  0
 50114  1  0
 50115  1  0
 50116  1  0
 51117  1  6
 52118  1  0
 53119  1  1
 54120  1  0
M  END


  Mrv1533004241509212D          

 54 59  0  0  0  0            999 V2000
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    4.1763   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
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 17 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 34 41  1  0  0  0  0
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 36 43  1  0  0  0  0
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 14 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
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 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  9 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OCC12C(O)CC3C(=CCC4C3(C)CCC3C(C)(CO)C(CCC43C)OCC3OC(C(O)C(O)C3O)C(O)=O)C1CC(C)(C)C(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O13/c1-8-20(2)36(51)53-19-41-23(16-37(3,4)33(47)34(41)48)21-9-10-25-38(5,22(21)15-27(41)43)13-11-26-39(25,6)14-12-28(40(26,7)18-42)52-17-24-29(44)30(45)31(46)32(54-24)35(49)50/h9,20,22-34,42-48H,8,10-19H2,1-7H3,(H,49,50)

> <INCHI_KEY>
JKGNZNFZFDFHFG-UHFFFAOYSA-N

> <FORMULA>
C41H66O13

> <MOLECULAR_WEIGHT>
766.966

> <EXACT_MASS>
766.450342185

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
85.07793407094643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}methyl)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.573477212666669

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.543806872583392

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5329840790961318

> <JCHEM_PKA_STRONGEST_BASIC>
-3.013662732597993

> <JCHEM_POLAR_SURFACE_AREA>
223.67

> <JCHEM_REFRACTIVITY>
195.38730000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.796   4.152   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   4.152   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.106   2.818   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.646   2.818   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   1.485   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.796   1.485   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.106   0.151   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.037   0.349   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.078  -1.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.793  -1.990   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      21.060  -0.473   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      22.426  -5.184   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.656  -6.517   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      20.116  -6.517   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.346  -7.851   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.116  -9.185   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.346 -10.518   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      21.656  -9.185   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      22.426 -10.518   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      22.426  -7.851   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      23.966  -7.851   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.806  -7.851   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.036  -9.185   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      17.036  -6.517   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.833  -6.700   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.119  -5.710   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.256  -3.850   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.796  -1.183   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   46   53                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   46                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   13   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   25   27                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   23   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   17   22   31                                             
CONECT   31   30                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34   42                                                  
CONECT   42   41                                                            
CONECT   43   36   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   14    9   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    9   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}methyl)oxane-2-carboxylate	Generator

Chemical Formula

C₄₁H₆₆O₁₃

Average Mass

766.9660 Da

Monoisotopic Mass

766.45034 Da

IUPAC Name

3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}methyl)oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OCC12C(O)CC3C(=CCC4C3(C)CCC3C(C)(CO)C(CCC43C)OCC3OC(C(O)C(O)C3O)C(O)=O)C1CC(C)(C)C(O)C2O

InChI Identifier

InChI=1S/C41H66O13/c1-8-20(2)36(51)53-19-41-23(16-37(3,4)33(47)34(41)48)21-9-10-25-38(5,22(21)15-27(41)43)13-11-26-39(25,6)14-12-28(40(26,7)18-42)52-17-24-29(44)30(45)31(46)32(54-24)35(49)50/h9,20,22-34,42-48H,8,10-19H2,1-7H3,(H,49,50)

InChI Key

JKGNZNFZFDFHFG-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
Gymnema sylvestre	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Steroid
Glucuronic acid or derivatives
C-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Pyran
Hydroxy acid
Oxane
Monosaccharide
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.5	ALOGPS
logP	1.57	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.39 m³·mol⁻¹	ChemAxon
Polarizability	85.08 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid (NP0207638)

MOL for NP0207638 (3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid)

3D MOL for NP0207638 (3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid)

3D SDF for NP0207638 (3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid)

3D-SDF for NP0207638 (3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid)

PDB for NP0207638 (3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid)

3D PDB for NP0207638 (3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid)

SMILES for NP0207638 (3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid)

INCHI for NP0207638 (3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid)

Structure for NP0207638 (3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid)

3D Structure for NP0207638 (3,4,5-trihydroxy-6-({[8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-8a-{[(2-methylbutanoyl)oxy]methyl}-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}methyl)oxane-2-carboxylic acid)