NP-MRD: Showing NP-Card for 3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid (NP0025268)

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Record Information

Version

2.0

Created at

2021-06-19 17:26:12 UTC

Updated at

2021-06-29 23:50:06 UTC

NP-MRD ID

NP0025268

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid

Provided By

JEOL Database JEOL Logo

Description

3-[(1R,2R,4aR,4bS,5S,6aR,7R,12aR)-2-[(2R)-1,2-dihydroxypropan-2-yl]-5,7-dihydroxy-1,4a,4b,6a,9,9-hexamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,12a-tetradecahydrochrysen-1-yl]propanoic acid belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone. 3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid is found in Hibiscus tiliaceus. 3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid was first documented in 2008 (Li, L., et al.). Based on a literature review very few articles have been published on 3-[(1R,2R,4aR,4bS,5S,6aR,7R,12aR)-2-[(2R)-1,2-dihydroxypropan-2-yl]-5,7-dihydroxy-1,4a,4b,6a,9,9-hexamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,12a-tetradecahydrochrysen-1-yl]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119263D          

 84 87  0  0  0  0            999 V2000
   -6.7939    0.0531   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548   -0.6216   -0.3042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5547    0.2766    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279   -0.7817   -1.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3690   -1.5756   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -1.1232   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    0.2225   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    0.6286   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -0.2475   -0.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2137    0.1812   -0.5930 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2342    0.1287   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    1.6859   -0.2404 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4607    2.0649    1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2505    3.3223    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    4.3876    1.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834    3.1510    1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -0.7887    0.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8326   -0.5165   -0.1376 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2803   -0.4938   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    0.7707    0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -1.5352    0.6440 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0530   -1.0244    0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -2.2719   -0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374   -2.6266    0.3992 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3822   -1.7674   -0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1809   -2.1890   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9303   -1.4904    2.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -3.4995    0.6803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6364   -4.2326    1.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -3.6869    1.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8694   -2.9737    0.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0063   -3.8607   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8232   -4.1374    1.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3610   -1.6425    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -2.5140    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0057   -2.5364   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -2.5309    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5046   -1.5330   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1788   -1.9128    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 18 17  1  0  0  0  0
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M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
   -6.7939    0.0531   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548   -0.6216   -0.3042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5547    0.2766    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279   -0.7817   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.5756   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -1.1232   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    0.2225   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    0.6286   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -0.2475   -0.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2137    0.1812   -0.5930 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2342    0.1287   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9270    0.4021   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3727   -0.4435   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699    0.7061    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -1.6425    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -2.5140    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -1.6861    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243   -2.9310    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -2.5364   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -2.5309    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -3.6876    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -2.2082   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -1.5330   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -3.2060   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -1.6860    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -1.9800    2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -0.4107    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -3.9808   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -5.1700    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -3.3455    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -4.7621    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -3.8718   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016   -3.5181   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402   -4.8991   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893   -2.3933    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513   -4.5427    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6190   -2.5634   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1788   -1.9128    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 18 17  1  0
 10 11  1  6
 10 17  1  0
  6  5  2  0
 27 29  1  0
 29 31  1  0
 31 32  1  0
  5 32  1  0
 18 20  1  1
 18 19  1  0
  9 47  1  1
 12 13  1  0
  5  4  1  0
 32 34  1  0
 34 36  1  0
 36  2  1  0
  2  4  1  0
 21 22  1  0
 17 56  1  1
  9 25  1  0
 27 28  1  1
 17 23  1  0
 29 30  1  0
 23 24  1  0
  2  1  1  6
 24 25  1  0
  2  3  1  0
 21 18  1  0
 34 35  1  0
  9  8  1  0
 32 33  1  6
 25 27  1  0
 25 26  1  6
  6  7  1  0
 13 14  1  0
  7  8  2  0
 14 16  1  0
  6 27  1  0
 14 15  2  0
 10 12  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 21 61  1  0
 21 62  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 20 60  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 22 63  1  0
  7 45  1  0
  8 46  1  0
 29 74  1  6
 31 76  1  0
 31 77  1  0
 34 81  1  1
 36 83  1  0
 36 84  1  0
  4 43  1  0
  4 44  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 30 75  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 35 82  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 16 55  1  0
M  END


  Mrv1652306192119263D          

 84 87  0  0  0  0            999 V2000
   -6.7939    0.0531   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548   -0.6216   -0.3042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5547    0.2766    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279   -0.7817   -1.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3690   -1.5756   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -1.1232   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    0.2225   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    0.6286   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -0.2475   -0.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2137    0.1812   -0.5930 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2342    0.1287   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    1.6859   -0.2404 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4607    2.0649    1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2505    3.3223    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    4.3876    1.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834    3.1510    1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -0.7887    0.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8326   -0.5165   -0.1376 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2803   -0.4938   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    0.7707    0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -1.5352    0.6440 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0530   -1.0244    0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -2.2719   -0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374   -2.6266    0.3992 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3822   -1.7674   -0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1809   -2.1890   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -1.9868    0.6431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9303   -1.4904    2.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -3.4995    0.6803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6364   -4.2326    1.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -3.6869    1.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8694   -2.9737    0.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0063   -3.8607   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2415   -2.8512    0.8526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8232   -4.1374    1.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2799   -2.0116    0.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9714   -0.5399   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7547    0.1725   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4577    1.0471   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4925    0.3936    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174    1.2771    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -0.1247    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -1.3030   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    0.2078   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    0.9664   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    1.6679   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -0.0692    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   -0.8288   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    0.8838   -2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    0.3407   -2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    2.3398   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.9714   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    1.2932    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    2.2417    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    2.2363    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -0.6457    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512   -1.3846   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    0.4021   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3727   -0.4435   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699    0.7061    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -1.6425    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -2.5140    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -1.6861    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243   -2.9310    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -2.5364   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -2.5309    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -3.6876    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -2.2082   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -1.5330   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -3.2060   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -1.6860    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -1.9800    2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -0.4107    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -3.9808   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -5.1700    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -3.3455    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -4.7621    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -3.8718   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016   -3.5181   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402   -4.8991   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893   -2.3933    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513   -4.5427    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6190   -2.5634   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1788   -1.9128    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 18 17  1  0  0  0  0
 10 11  1  6  0  0  0
 10 17  1  0  0  0  0
  6  5  2  0  0  0  0
 27 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
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 12 13  1  0  0  0  0
  5  4  1  0  0  0  0
 32 34  1  0  0  0  0
 34 36  1  0  0  0  0
 36  2  1  0  0  0  0
  2  4  1  0  0  0  0
 21 22  1  0  0  0  0
 17 56  1  1  0  0  0
  9 25  1  0  0  0  0
 27 28  1  1  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  6  0  0  0
 24 25  1  0  0  0  0
  2  3  1  0  0  0  0
 21 18  1  0  0  0  0
 34 35  1  0  0  0  0
  9  8  1  0  0  0  0
 32 33  1  6  0  0  0
 25 27  1  0  0  0  0
 25 26  1  6  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  7  8  2  0  0  0  0
 14 16  1  0  0  0  0
  6 27  1  0  0  0  0
 14 15  2  0  0  0  0
 10 12  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 20 60  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 22 63  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  0  0  0  0
 29 74  1  6  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 34 81  1  1  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 30 75  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
 35 82  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 16 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025268

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]2([H])C([H])=C([H])C3=C4C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]4(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]3(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-25(2)14-19-18-8-9-20-26(3,12-11-24(34)35)21(29(6,36)17-31)10-13-28(20,5)30(18,7)23(33)16-27(19,4)22(32)15-25/h8-9,20-23,31-33,36H,10-17H2,1-7H3,(H,34,35)/t20-,21-,22-,23+,26-,27-,28-,29+,30+/m1/s1

> <INCHI_KEY>
XRXJLXIUNLIUNL-WFXBDNRTSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.708

> <EXACT_MASS>
504.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.023935469131246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,2R,4aR,4bS,5S,6aR,7R,12aR)-2-[(2R)-1,2-dihydroxypropan-2-yl]-5,7-dihydroxy-1,4a,4b,6a,9,9-hexamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,12a-tetradecahydrochrysen-1-yl]propanoic acid

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.614685047

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.727199595097122

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.56295912629272

> <JCHEM_PKA_STRONGEST_BASIC>
-2.962136876548084

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
141.16910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,4aR,4bS,5S,6aR,7R,12aR)-2-[(2R)-1,2-dihydroxypropan-2-yl]-5,7-dihydroxy-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,12a-octahydro-2H-chrysen-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
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    4.9512   -1.3846   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3727   -0.4435   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699    0.7061    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -1.6425    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -2.5140    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5800   -1.6861    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243   -2.9310    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -2.5364   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1109   -2.2082   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -1.5330   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -3.2060   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -1.6860    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7782   -0.4107    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -3.9808   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1168   -4.7621    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6190   -2.5634   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1788   -1.9128    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 18 17  1  0
 10 11  1  6
 10 17  1  0
  6  5  2  0
 27 29  1  0
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 16 55  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.794   0.053  -1.220  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.755  -0.622  -0.304  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.555   0.277   0.933  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.428  -0.782  -1.078  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.369  -1.576  -0.309  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.114  -1.123  -0.045  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.668   0.223  -0.415  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.388   0.629  -0.413  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.786  -0.248  -0.023  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.214   0.181  -0.593  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.234   0.129  -2.142  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.506   1.686  -0.240  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.461   2.065   1.241  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.251   3.322   1.503  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.752   4.388   1.834  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.583   3.151   1.355  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.295  -0.789   0.083  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.833  -0.517  -0.138  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.280  -0.494  -1.602  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.186   0.771   0.433  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.714  -1.535   0.644  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.053  -1.024   0.714  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.923  -2.272  -0.153  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.537  -2.627   0.399  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.382  -1.767  -0.163  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.181  -2.189  -1.657  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.019  -1.987   0.643  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.930  -1.490   2.127  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.433  -3.499   0.680  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.636  -4.233   1.620  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.894  -3.687   1.074  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.869  -2.974   0.109  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.006  -3.861  -1.156  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.242  -2.851   0.853  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.823  -4.137   1.085  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.280  -2.012   0.102  0.00  0.00           C+0
HETATM   37  H   UNK     0      -6.971  -0.540  -2.124  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.755   0.173  -0.707  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.458   1.047  -1.536  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.492   0.394   1.487  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.217   1.277   0.638  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.810  -0.125   1.627  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.617  -1.303  -2.025  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.085   0.208  -1.387  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.407   0.966  -0.692  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.202   1.668  -0.667  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.906  -0.069   1.053  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.576  -0.829  -2.536  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.902   0.884  -2.570  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.249   0.341  -2.570  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.802   2.340  -0.772  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.470   1.971  -0.678  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.859   1.293   1.904  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.426   2.242   1.556  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.807   2.236   1.049  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.163  -0.646   1.166  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.951  -1.385  -2.144  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.927   0.402  -2.116  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.373  -0.444  -1.682  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.170   0.706   0.514  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.361  -1.643   1.675  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.746  -2.514   0.157  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.580  -1.686   1.198  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.624  -2.931   0.369  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.006  -2.536  -1.210  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.586  -2.531   1.489  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.359  -3.688   0.188  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.111  -2.208  -2.221  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.505  -1.533  -2.200  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.205  -3.206  -1.752  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.858  -1.686   2.675  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.124  -1.980   2.679  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.778  -0.411   2.217  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.280  -3.981  -0.286  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.886  -5.170   1.547  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.043  -3.345   2.106  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.117  -4.762   1.122  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.079  -3.872  -1.741  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.802  -3.518  -1.825  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.240  -4.899  -0.895  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.089  -2.393   1.838  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.351  -4.543   1.832  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.619  -2.563  -0.785  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.179  -1.913   0.726  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2   36    4    1    3                                             
CONECT    3    2   40   41   42                                             
CONECT    4    5    2   43   44                                             
CONECT    5    6   32    4                                                  
CONECT    6    5    7   27                                                  
CONECT    7    6    8   45                                                  
CONECT    8    9    7   46                                                  
CONECT    9   10   47   25    8                                             
CONECT   10    9   11   17   12                                             
CONECT   11   10   48   49   50                                             
CONECT   12   13   10   51   52                                             
CONECT   13   12   14   53   54                                             
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   55                                                       
CONECT   17   18   10   56   23                                             
CONECT   18   17   20   19   21                                             
CONECT   19   18   57   58   59                                             
CONECT   20   18   60                                                       
CONECT   21   22   18   61   62                                             
CONECT   22   21   63                                                       
CONECT   23   17   24   64   65                                             
CONECT   24   23   25   66   67                                             
CONECT   25    9   24   27   26                                             
CONECT   26   25   68   69   70                                             
CONECT   27   29   28   25    6                                             
CONECT   28   27   71   72   73                                             
CONECT   29   27   31   30   74                                             
CONECT   30   29   75                                                       
CONECT   31   29   32   76   77                                             
CONECT   32   31    5   34   33                                             
CONECT   33   32   78   79   80                                             
CONECT   34   32   36   35   81                                             
CONECT   35   34   82                                                       
CONECT   36   34    2   83   84                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
   -6.7939    0.0531   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548   -0.6216   -0.3042 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.4279   -0.7817   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.5756   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -1.1232   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4607    2.0649    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 55  1  0
M  END

View in JSmol

Synonyms

Value	Source
3-[(1R,2R,4AR,4BS,5S,6ar,7R,12ar)-2-[(2R)-1,2-dihydroxypropan-2-yl]-5,7-dihydroxy-1,4a,4b,6a,9,9-hexamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,12a-tetradecahydrochrysen-1-yl]propanoate	Generator

Chemical Formula

C₃₀H₄₈O₆

Average Mass

504.7080 Da

Monoisotopic Mass

504.34509 Da

IUPAC Name

3-[(1R,2R,4aR,4bS,5S,6aR,7R,12aR)-2-[(2R)-1,2-dihydroxypropan-2-yl]-5,7-dihydroxy-1,4a,4b,6a,9,9-hexamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,12a-tetradecahydrochrysen-1-yl]propanoic acid

Traditional Name

3-[(1R,2R,4aR,4bS,5S,6aR,7R,12aR)-2-[(2R)-1,2-dihydroxypropan-2-yl]-5,7-dihydroxy-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,12a-octahydro-2H-chrysen-1-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]2([H])C([H])=C([H])C3=C4C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]4(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]3(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C30H48O6/c1-25(2)14-19-18-8-9-20-26(3,12-11-24(34)35)21(29(6,36)17-31)10-13-28(20,5)30(18,7)23(33)16-27(19,4)22(32)15-25/h8-9,20-23,31-33,36H,10-17H2,1-7H3,(H,34,35)/t20-,21-,22-,23+,26-,27-,28-,29+,30+/m1/s1

InChI Key

XRXJLXIUNLIUNL-WFXBDNRTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Talipariti tiliaceum	JEOL database	Li, L., et al, Phytochem. 69, 511 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

1-hydroxysteroids

Alternative Parents

Substituents

Steroid acid
1-hydroxysteroid
17-hydroxysteroid
Carbocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.4	ALOGPS
logP	2.61	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	141.17 m³·mol⁻¹	ChemAxon
Polarizability	58.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

27023674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24796850

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, L., et al. (2008). Li, L., et al, Phytochem. 69, 511 (2008). Phytochem..

Showing NP-Card for 3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid (NP0025268)

MOL for NP0025268 (3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid)

3D MOL for NP0025268 (3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid)

3D SDF for NP0025268 (3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid)

3D-SDF for NP0025268 (3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid)

PDB for NP0025268 (3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid)

3D PDB for NP0025268 (3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid)

SMILES for NP0025268 (3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid)

INCHI for NP0025268 (3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid)

Structure for NP0025268 (3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid)

3D Structure for NP0025268 (3,4-seco-olean-11,13-dien-4,15alpha, 22beta,24-tetraol-3-oic acid)