NP-MRD: Showing NP-Card for (1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate (NP0305897)

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Record Information

Version

2.0

Created at

2022-09-10 22:03:35 UTC

Updated at

2022-09-10 22:03:35 UTC

NP-MRD ID

NP0305897

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate

Description

(13Alpha,17alpha,20S,21R,23R,24S)-3alpha-(3-Methylbutyryloxy)-4,4,8beta-trimethyl-21-methoxy-21,23-epoxy-14,18-cyclo-5alpha-cholestane-7alpha,24,25-triol belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. (1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate is found in Toona sinensis. Based on a literature review very few articles have been published on (13alpha,17alpha,20S,21R,23R,24S)-3alpha-(3-Methylbutyryloxy)-4,4,8beta-trimethyl-21-methoxy-21,23-epoxy-14,18-cyclo-5alpha-cholestane-7alpha,24,25-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112200032D          

 43 48  0  0  1  0            999 V2000
    0.7811   -2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400   -1.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8229   -2.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -1.5420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2667   -1.7713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8615   -1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -3.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -2.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   -2.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1370   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0923    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7737   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4934   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3979    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8343    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7101   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4298   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5222    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  1  6  0  0  0
 14 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 22 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
   -3.4180    2.8058   -2.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536    2.6770   -1.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    1.6152   -0.9633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1392    1.9678   -0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7089    1.1330    0.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1619    0.8908   -0.1637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7424    2.1946   -0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8612    0.1460    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3914    0.3178    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5806   -1.3048    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9718   -0.7349   -0.4521 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.7732   -0.4694   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2285    0.3473   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101    1.4805   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5488    0.9988   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  5  1  0
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 17 16  1  1
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 19 18  1  6
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  8  9  1  0
  8 10  1  0
  8 11  1  0
 13  3  1  0
 19 14  1  0
 42 22  1  0
 19 17  1  0
 38 23  1  0
 42 17  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  6
  5 48  1  1
 12 58  1  0
 12 59  1  0
 13 60  1  1
 14 61  1  6
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  6
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  6
 31 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 34 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  6
 39 97  1  0
 39 98  1  0
 40 99  1  1
 41100  1  0
 43101  1  0
 43102  1  0
 43103  1  0
  6 49  1  6
  7 50  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
M  END


  Mrv1652309112200032D          

 43 48  0  0  1  0            999 V2000
    0.7811   -2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400   -1.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8229   -2.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -1.5420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2667   -1.7713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8615   -1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -3.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -2.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653   -2.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1370   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0923    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7737   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4934   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3979    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8343    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7101   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4298   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5222    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  1  6  0  0  0
 14 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 22 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0305897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(=O)CC(C)C)C(C)(C)[C@@H]2C[C@@H](O)[C@@]31C)[C@H](O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O7/c1-20(2)16-28(38)43-27-12-13-33(7)24-11-14-35-19-36(35,34(24,8)26(37)18-25(33)31(27,3)4)15-10-22(35)21-17-23(42-30(21)41-9)29(39)32(5,6)40/h20-27,29-30,37,39-40H,10-19H2,1-9H3/t21-,22-,23+,24+,25-,26+,27+,29-,30+,33+,34-,35+,36+/m0/s1

> <INCHI_KEY>
YUOHVPKPBAEEQI-WJOOOHSESA-N

> <FORMULA>
C36H60O7

> <MOLECULAR_WEIGHT>
604.869

> <EXACT_MASS>
604.433904272

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
70.20778220389761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl 3-methylbutanoate

> <JCHEM_LOGP>
4.942288428000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.099421308468735

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.05098792270896

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21547161316558705

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
164.36370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.458  -4.999   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.187  -3.483   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.261  -2.959   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.536  -3.824   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.752  -2.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.231  -3.306   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.341  -2.239   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.600  -4.802   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.969  -6.297   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.105  -5.171   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.095  -4.433   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.229  -1.430   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.689  -1.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.256  -0.264   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.172   1.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.102   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.318   1.134   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.311  -0.043   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.795  -0.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.788  -1.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.304  -1.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.827   0.228   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.343   0.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.820  -0.949   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.336  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.852  -0.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.375   1.041   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.891   1.312   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.883   0.135   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.360  -1.314   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.399   0.406   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.392  -0.771   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.908  -0.500   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.869  -2.220   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.382   2.218   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.714   2.992   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.852   3.664   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.866   1.947   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.873   3.125   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.357   2.854   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.365   4.031   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.834   1.405   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.841   2.583   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    5   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   42                                             
CONECT   18   17   19                                                       
CONECT   19   18   14   17   20                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   42                                                  
CONECT   23   22   24   25   38                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   27   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   23   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   22   17   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
(13a,17a,20S,21R,23R,24S)-3a-(3-Methylbutyryloxy)-4,4,8b-trimethyl-21-methoxy-21,23-epoxy-14,18-cyclo-5a-cholestane-7a,24,25-triol	Generator
(13Α,17α,20S,21R,23R,24S)-3α-(3-methylbutyryloxy)-4,4,8β-trimethyl-21-methoxy-21,23-epoxy-14,18-cyclo-5α-cholestane-7α,24,25-triol	Generator

Chemical Formula

C₃₆H₆₀O₇

Average Mass

604.8690 Da

Monoisotopic Mass

604.43390 Da

IUPAC Name

(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(=O)CC(C)C)C(C)(C)[C@@H]2C[C@@H](O)[C@@]31C)[C@H](O)C(C)(C)O

InChI Identifier

InChI=1S/C36H60O7/c1-20(2)16-28(38)43-27-12-13-33(7)24-11-14-35-19-36(35,34(24,8)26(37)18-25(33)31(27,3)4)15-10-22(35)21-17-23(42-30(21)41-9)29(39)32(5,6)40/h20-27,29-30,37,39-40H,10-19H2,1-9H3/t21-,22-,23+,24+,25-,26+,27+,29-,30+,33+,34-,35+,36+/m0/s1

InChI Key

YUOHVPKPBAEEQI-WJOOOHSESA-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
Toona sinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
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	4.94	ChemAxon
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-0.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	164.36 m³·mol⁻¹	ChemAxon
Polarizability	70.21 Å³	ChemAxon
Number of Rings	6	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

9832039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11657301

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate (NP0305897)

MOL for NP0305897 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate)

3D MOL for NP0305897 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate)

3D SDF for NP0305897 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate)

3D-SDF for NP0305897 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate)

PDB for NP0305897 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate)

3D PDB for NP0305897 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate)

SMILES for NP0305897 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate)

INCHI for NP0305897 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate)

Structure for NP0305897 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate)

3D Structure for NP0305897 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2r,3s,5r)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate)