NP-MRD: Showing NP-Card for (4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0193371)

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Record Information

Version

2.0

Created at

2022-09-04 10:47:13 UTC

Updated at

2022-09-04 10:47:13 UTC

NP-MRD ID

NP0193371

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

Description

3Beta-[[2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-16alpha-hydroxyolean-12-en-28-oic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid is found in Tetrapleura tetraptera. Based on a literature review very few articles have been published on 3beta-[[2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-16alpha-hydroxyolean-12-en-28-oic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212472D          

 48 53  0  0  1  0            999 V2000
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6257    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  6  0  0  0
 13 38  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
   -6.5386    2.3589    2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046    1.1353    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.0631    1.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3784    1.1990    0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018    0.1037   -0.8905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3411   -0.9051   -0.5740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0876   -0.4862   -0.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738   -0.4102    0.0874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0657   -1.4357   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -1.1237   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    0.2273   -1.0462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6327    0.9815   -2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.8944    0.1407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4572    2.2541    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    2.0485    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280    1.0922   -0.1217 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2830    1.8468   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.0759   -0.6491 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7725   -0.7949   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -0.6025   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -0.0017   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    0.0934   -0.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8226   -1.2969   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -1.4381    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529   -2.8080    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264   -1.4840   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6491   -0.4235    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4633    0.3422    1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479    1.0767    0.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9707    1.8702   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    1.6096   -1.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    2.8387    0.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    2.0884    1.0056 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4911    2.6986    2.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    1.5005    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    0.5201    0.6098 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5411   -0.6935    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    0.9640    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    1.4455    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    1.9626   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726   -2.1382   -1.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627   -2.6406   -0.6468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8744   -4.1355   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8400   -4.3686   -2.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8891   -1.8890   -1.2853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1226   -2.3646   -0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7892   -0.4440   -0.9397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5340    0.3104   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263    2.5242    2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740    3.2616    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2701    2.3232    2.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3044   -0.1096    2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831    0.5457   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3422   -1.0888    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -0.7201    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -2.3968   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -1.5795    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -1.1421   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -1.9436   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    2.0482   -2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    0.5273   -3.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    0.8986   -2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    0.2892    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    2.9557   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689    2.7047    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    3.0612    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    1.7160    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    1.8525   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    1.3938   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    2.8997   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272   -0.7821    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -0.5608   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -1.9086   -1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -1.0046   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579    0.4574   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593   -1.8932    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -1.8076   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625   -2.7883    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -2.9820    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   -3.5832    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1651   -0.9239   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656   -1.0691   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412   -2.5104   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634   -0.8837    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859    0.2599    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917   -0.3654    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600    1.0313    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    2.7643    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    2.9424    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    3.2428    2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    2.3615    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3978   -0.8069    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -1.6280    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578   -0.5140    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    2.5437    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927    0.9631    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580    1.1775    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626    2.5949   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    1.4043   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    2.6799   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7448   -2.4107    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0061   -4.6213   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8232   -4.4609   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9402   -5.3462   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9002   -2.0143   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3034   -1.9535    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2960   -0.2898    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1676    0.1943   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5 47  1  0
 47 48  1  0
 47 45  1  0
 45 46  1  0
 45 42  1  0
 42 43  1  0
 43 44  1  0
 42 41  1  0
 41  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  1
 29 30  1  6
 30 32  1  0
 30 31  2  0
 13 38  1  0
 38 39  1  0
 38 40  1  0
  6  5  1  0
 38  8  1  0
 18 11  1  0
 36 21  1  0
 36 16  1  0
 29 22  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  5 53  1  6
 47108  1  1
 48109  1  0
 45106  1  6
 46107  1  0
 42102  1  1
 43103  1  0
 43104  1  0
 44105  1  0
  6 54  1  1
  8 55  1  1
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  1
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 17 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  1
 19 72  1  0
 19 73  1  0
 20 74  1  0
 22 75  1  6
 23 76  1  0
 23 77  1  0
 25 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 33 89  1  6
 34 90  1  0
 35 91  1  0
 35 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 32 88  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 40101  1  0
M  END


  Mrv1652309042212472D          

 48 53  0  0  1  0            999 V2000
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6257    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  6  0  0  0
 13 38  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0193371

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(O)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H61NO9/c1-20(41)39-28-30(44)29(43)23(19-40)47-31(28)48-27-12-13-35(6)24(34(27,4)5)11-14-36(7)25(35)10-9-21-22-17-33(2,3)15-16-38(22,32(45)46)26(42)18-37(21,36)8/h9,22-31,40,42-44H,10-19H2,1-8H3,(H,39,41)(H,45,46)/t22-,23+,24-,25+,26+,27-,28+,29+,30+,31-,35-,36+,37+,38+/m0/s1

> <INCHI_KEY>
ZZVZUHRMTUSANL-JRAJNFGHSA-N

> <FORMULA>
C38H61NO9

> <MOLECULAR_WEIGHT>
675.904

> <EXACT_MASS>
675.434632548

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.92613781116512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
4.124755653999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.911167376225644

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.587142356921505

> <JCHEM_PKA_STRONGEST_BASIC>
1.8059395011132153

> <JCHEM_POLAR_SURFACE_AREA>
169.26999999999998

> <JCHEM_REFRACTIVITY>
179.17630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.344  -3.231   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      12.114  -1.897   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.035   4.969   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.274  -1.897   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      19.044  -3.231   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   38                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   18                                             
CONECT   12   11                                                            
CONECT   13   11   14   38                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   36                                             
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   22   30   33                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   21   16   37                                             
CONECT   37   36                                                            
CONECT   38   13    8   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    6   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    5   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
3b-[[2-(Acetylamino)-2-deoxy-b-D-glucopyranosyl]oxy]-16a-hydroxyolean-12-en-28-Oate	Generator
3b-[[2-(Acetylamino)-2-deoxy-b-D-glucopyranosyl]oxy]-16a-hydroxyolean-12-en-28-Oic acid	Generator
3beta-[[2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-16alpha-hydroxyolean-12-en-28-Oate	Generator
3Β-[[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]oxy]-16α-hydroxyolean-12-en-28-Oate	Generator
3Β-[[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]oxy]-16α-hydroxyolean-12-en-28-Oic acid	Generator

Chemical Formula

C₃₈H₆₁NO₉

Average Mass

675.9040 Da

Monoisotopic Mass

675.43463 Da

IUPAC Name

(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(O)=O)C1(C)C

InChI Identifier

InChI=1S/C38H61NO9/c1-20(41)39-28-30(44)29(43)23(19-40)47-31(28)48-27-12-13-35(6)24(34(27,4)5)11-14-36(7)25(35)10-9-21-22-17-33(2,3)15-16-38(22,32(45)46)26(42)18-37(21,36)8/h9,22-31,40,42-44H,10-19H2,1-8H3,(H,39,41)(H,45,46)/t22-,23+,24-,25+,26+,27-,28+,29+,30+,31-,35-,36+,37+,38+/m0/s1

InChI Key

ZZVZUHRMTUSANL-JRAJNFGHSA-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
Tetrapleura tetraptera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
N-acyl-alpha-hexosamine
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Organic nitrogen compound
Carbonyl group
Organonitrogen 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	4.12	ChemAxon
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	1.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	169.27 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	179.18 m³·mol⁻¹	ChemAxon
Polarizability	76.93 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	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

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

13919572

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0193371)

MOL for NP0193371 ((4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0193371 ((4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0193371 ((4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0193371 ((4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0193371 ((4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0193371 ((4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0193371 ((4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0193371 ((4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0193371 ((4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0193371 ((4ar,5r,6as,6br,8ar,10s,12ar,12br,14bs)-10-{[(2r,3r,4r,5s,6r)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)