NP-MRD: Showing NP-Card for 4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3h-chrysene-2-carboxylic acid (NP0255025)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 19:22:20 UTC

Updated at

2022-09-07 19:22:21 UTC

NP-MRD ID

NP0255025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3h-chrysene-2-carboxylic acid

Description

4A,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b-tetradecahydrochrysene-2-carboxylic acid belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. 4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3h-chrysene-2-carboxylic acid is found in Ilex crenata. 4A,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b-tetradecahydrochrysene-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513092D          

 43 47  0  0  0  0            999 V2000
   -0.9423   -1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -2.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -3.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -2.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902   -1.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303   -2.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   -3.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -4.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -3.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -4.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 15 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
  8 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
   10.1403    0.5031   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955   -0.0088   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946    0.2913   -1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195   -0.9255   -0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9433   -2.1250    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -1.4927   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215   -0.5994   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146    0.1262   -0.1974 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8318    1.1286    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    1.9806   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    1.1572    1.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434    0.8231   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    0.8931   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982    1.5171   -1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    1.0414   -1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688   -0.1528   -0.8187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4136   -0.1973   -0.9142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6898   -0.2563   -2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -1.3718   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -1.3121   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -0.0400   -0.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4574    0.0536   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426    0.0472    0.1124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3181    1.1951    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2367    1.2867    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8990   -0.0395    1.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4175   -0.6297    2.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7688   -0.9755    0.1598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4399   -2.1582    0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3178   -1.2242   -0.1065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7783   -2.2312    0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591    1.1918   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030    2.2011    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    1.8686   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    1.0717   -0.3491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4559    1.3116    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    1.2406    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.0569    0.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4546   -1.1612    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    0.2446    0.5102 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5984    0.9849    1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -1.0829    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.8950    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1422    1.6324   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0536    0.0792   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    0.2532    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930   -0.4170    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9633   -1.7498    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5068   -2.6668    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9628   -2.8054   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857   -1.9002   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387   -2.4598   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033   -1.2161   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511    0.1112   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462    2.0001    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    1.3263   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    2.3662   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    1.4724   -2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -1.0639   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -1.0412   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619    0.6824   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -0.5114   -2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -2.2629   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -1.6796    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213   -2.1342    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519   -1.5759   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4833   -0.1030    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1538   -0.0154    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6469    1.5614    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0027    2.0444    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9804    0.1411    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0489   -1.3206    2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2410   -0.5547   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4360   -2.0245    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1895   -1.5525   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8015   -3.1117    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071    3.2013    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247    2.3181    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    1.8073    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3536    1.1268   -2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889    2.4745   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    2.5865   -2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    1.9071   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    2.3458    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    0.6370    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.0400    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838    2.2075    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -0.9402    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -1.2043    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371   -2.1065    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.3461    2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    1.4730    2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    1.8456    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -1.4327   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -1.8750    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747   -0.6783    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152   -1.9202    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8 43  1  0
 43 42  1  0
 42 40  1  0
 40 41  1  1
 40 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 21 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 13 12  2  0
  8  9  1  1
  9 11  1  0
  9 10  2  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 12  8  1  0
 38 40  1  0
 38 16  1  0
 35 17  1  0
 30 23  1  0
  5 48  1  0
  5 49  1  0
  5 50  1  0
  4 47  1  1
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
 43 96  1  0
 43 97  1  0
 42 94  1  0
 42 95  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  6
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  1
 23 68  1  1
 25 69  1  0
 25 70  1  0
 26 71  1  1
 27 72  1  0
 28 73  1  6
 29 74  1  0
 30 75  1  6
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  6
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 12 56  1  0
 11 55  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END


  Mrv1533004161513092D          

 43 47  0  0  0  0            999 V2000
   -0.9423   -1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -2.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -3.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -2.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902   -1.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303   -2.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   -3.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -4.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -3.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -4.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 15 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
  8 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1(CCC2(C)C(C=CC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC23C)=C1)C(O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O8/c1-20(21(2)36)10-15-35(30(40)41)17-16-33(6)22(18-35)8-9-25-32(5)13-12-26(31(3,4)24(32)11-14-34(25,33)7)43-29-28(39)27(38)23(37)19-42-29/h8-9,18,20,23-29,37-39H,10-17,19H2,1-7H3,(H,40,41)

> <INCHI_KEY>
AZQKTLRPVJYYOV-UHFFFAOYSA-N

> <FORMULA>
C35H54O8

> <MOLECULAR_WEIGHT>
602.809

> <EXACT_MASS>
602.381868699

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.35353108717672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b-tetradecahydrochrysene-2-carboxylic acid

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.678990363999999

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.24626495677125

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.580705486003893

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
163.81380000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.759  -2.284   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.238  -2.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.733  -3.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.184  -4.674   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.155  -5.869   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.659  -7.324   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.171  -7.615   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.180  -6.451   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.684  -7.906   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.676  -4.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.163  -4.705   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.684  -3.832   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.196  -4.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.700  -5.578   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.212  -5.869   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.708  -4.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.220  -4.705   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.733  -4.996   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.237  -6.451   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.749  -6.742   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.757  -5.578   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.253  -4.123   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.261  -2.959   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.774  -3.250   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.782  -2.086   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.278  -4.705   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.790  -4.996   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.269  -5.869   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.774  -7.324   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.229  -7.615   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.550  -8.406   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.679  -9.054   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.716  -7.324   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.708  -8.488   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.196  -8.197   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.692  -6.742   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.560  -8.276   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.190  -6.618   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.512  -5.827   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.214  -8.158   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.311  -0.601   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.661   0.594   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.831  -0.358   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11   38                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   36                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16   17   33                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21   29                                                  
CONECT   29   28                                                            
CONECT   30   19   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   15   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    8   14   37                                             
CONECT   37   36                                                            
CONECT   38    5   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    2   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
4a,4b,7,7,10a-Pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b-tetradecahydrochrysene-2-carboxylate	Generator

Chemical Formula

C₃₅H₅₄O₈

Average Mass

602.8090 Da

Monoisotopic Mass

602.38187 Da

IUPAC Name

4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b-tetradecahydrochrysene-2-carboxylic acid

Traditional Name

4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(CCC1(CCC2(C)C(C=CC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC23C)=C1)C(O)=O)C(C)=O

InChI Identifier

InChI=1S/C35H54O8/c1-20(21(2)36)10-15-35(30(40)41)17-16-33(6)22(18-35)8-9-25-32(5)13-12-26(31(3,4)24(32)11-14-34(25,33)7)43-29-28(39)27(38)23(37)19-42-29/h8-9,18,20,23-29,37-39H,10-17,19H2,1-7H3,(H,40,41)

InChI Key

AZQKTLRPVJYYOV-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
Ilex crenata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

18-oxosteroid
Oxosteroid
Glycosyl compound
O-glycosyl compound
Medium-chain fatty acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Monosaccharide
Oxane
Ketone
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	4.33	ALOGPS
logP	4.68	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	163.81 m³·mol⁻¹	ChemAxon
Polarizability	69.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

85445606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3h-chrysene-2-carboxylic acid (NP0255025)

MOL for NP0255025 (4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3h-chrysene-2-carboxylic acid)

3D MOL for NP0255025 (4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3h-chrysene-2-carboxylic acid)

3D SDF for NP0255025 (4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3h-chrysene-2-carboxylic acid)

3D-SDF for NP0255025 (4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3h-chrysene-2-carboxylic acid)

PDB for NP0255025 (4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3h-chrysene-2-carboxylic acid)

3D PDB for NP0255025 (4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3h-chrysene-2-carboxylic acid)

SMILES for NP0255025 (4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3h-chrysene-2-carboxylic acid)

INCHI for NP0255025 (4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3h-chrysene-2-carboxylic acid)

Structure for NP0255025 (4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3h-chrysene-2-carboxylic acid)

3D Structure for NP0255025 (4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,5,6,6a,8,9,10,10b-octahydro-3h-chrysene-2-carboxylic acid)