NP-MRD: Showing NP-Card for meliasenin q (NP0212224)

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Record Information

Version

2.0

Created at

2022-09-05 10:50:03 UTC

Updated at

2022-09-05 10:50:04 UTC

NP-MRD ID

NP0212224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

meliasenin q

Description

Meliasenin Q belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. meliasenin q is found in Melia azedarach. Based on a literature review very few articles have been published on Meliasenin Q.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052212502D          

 53 57  0  0  1  0            999 V2000
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7589  -14.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6183  -15.4020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4253  -15.2305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7608  -14.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5813  -14.5631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1333  -13.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9403  -14.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8784  -13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6234  -12.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6630  -12.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0938  -13.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7528  -15.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0383  -15.7825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9521  -16.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1984  -16.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2827  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4622  -16.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6233  -15.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9956  -14.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6083  -13.6413    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  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  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  1  0  0  0
 33 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
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 27 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 24 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  1  0  0  0
 22 50  1  0  0  0  0
 50 51  1  0  0  0  0
 19 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

135139  0  0  0  0  0  0  0  0999 V2000
   16.0636   -2.3900   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1183   -3.2812    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5677   -2.4511    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8351   -1.2637    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702   -1.6410   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0649   -0.3136   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8667   -0.5373   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2716    0.7722   -2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8269    1.6388   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    1.0551   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4977    0.7172   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753    0.1146    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    1.0409    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779    2.3378    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    2.2390    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    1.6791    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    1.2700    2.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    1.5879    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    1.0654    1.0490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0653    2.2500    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    1.9330    1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    1.0760    0.3275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8794    1.8189   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    0.6761    0.6750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2680    1.7996    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091    1.4592    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744    0.3828    0.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0247   -1.0089    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4785    0.6340   -0.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.1923   -0.0587    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6292   -0.2165    0.8928 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.7998   -2.7030    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5034    1.7603   -1.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5452   -0.4683   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3024    0.3509   -0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3978    1.6291   -1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -0.0044   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -0.8687   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -1.1857   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -0.2120    0.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2577   -0.0494    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -1.3402    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3985    2.5681   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5530    1.8615    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3193    1.5722   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4259    1.8601    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6852   -1.0049    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7233   -3.6178    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36110  1  0
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 37112  1  0
 37113  1  0
 38114  1  0
M  END


  Mrv1652309052212502D          

 53 57  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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 16 18  1  0  0  0  0
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 22 23  1  1  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 27 45  1  0  0  0  0
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 45 47  1  0  0  0  0
 24 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 50 49  1  1  0  0  0
 22 50  1  0  0  0  0
 50 51  1  0  0  0  0
 19 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)C3=CC[C@H]2C1(C)C)[C@@H]1C[C@@H](O[C@@H]1OC)[C@H](O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C47H82O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)53-39-28-29-45(6)35-27-31-46(7)34(33-32-37(52-42(33)51-9)41(49)44(4,5)50)26-30-47(46,8)36(35)24-25-38(45)43(39,2)3/h24,33-35,37-39,41-42,49-50H,10-23,25-32H2,1-9H3/t33-,34-,35-,37+,38-,39-,41-,42-,45+,46-,47+/m0/s1

> <INCHI_KEY>
MPBJLXGRNXJCFS-YNQRKBCVSA-N

> <FORMULA>
C47H82O6

> <MOLECULAR_WEIGHT>
743.167

> <EXACT_MASS>
742.61114036

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
94.11447714387232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,11S,14S,15S)-14-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl hexadecanoate

> <JCHEM_LOGP>
11.423572345000004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.099421308461647

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.050987922608567

> <JCHEM_PKA_STRONGEST_BASIC>
-3.125617497294943

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
216.28970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,11S,14S,15S)-14-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      28.007 -25.410   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      29.341 -23.100   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.676 -24.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.750 -27.094   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.487 -28.750   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      39.994 -28.430   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.620 -27.023   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.152 -27.184   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      43.182 -26.040   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      44.689 -26.360   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      42.706 -24.575   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.230 -23.111   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.171 -24.099   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      41.242 -25.051   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      42.472 -28.691   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      41.138 -29.461   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      40.977 -30.992   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      39.570 -31.619   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.861 -30.157   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      36.330 -29.996   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      34.763 -29.395   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.342 -28.490   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.859 -26.716   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      29.136 -25.464   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   51                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   50                                             
CONECT   23   22                                                            
CONECT   24   22   25   47                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   45                                             
CONECT   28   27                                                            
CONECT   29   27   30   43                                                  
CONECT   30   29   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   32   40                                                       
CONECT   40   39   30   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   29   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   27   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   24   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   22   51                                                  
CONECT   51   50   19   52   53                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₈₂O₆

Average Mass

743.1670 Da

Monoisotopic Mass

742.61114 Da

IUPAC Name

(1R,2R,5S,7R,11S,14S,15S)-14-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl hexadecanoate

Traditional Name

(1R,2R,5S,7R,11S,14S,15S)-14-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)C3=CC[C@H]2C1(C)C)[C@@H]1C[C@@H](O[C@@H]1OC)[C@H](O)C(C)(C)O

InChI Identifier

InChI=1S/C47H82O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)53-39-28-29-45(6)35-27-31-46(7)34(33-32-37(52-42(33)51-9)41(49)44(4,5)50)26-30-47(46,8)36(35)24-25-38(45)43(39,2)3/h24,33-35,37-39,41-42,49-50H,10-23,25-32H2,1-9H3/t33-,34-,35-,37+,38-,39-,41-,42-,45+,46-,47+/m0/s1

InChI Key

MPBJLXGRNXJCFS-YNQRKBCVSA-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
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Delta-7-steroid
Steroid
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
1,2-diol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

triterpenoid (CHEBI:70525 )

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	11.42	ChemAxon
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	216.29 m³·mol⁻¹	ChemAxon
Polarizability	94.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26376838

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50900244

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for meliasenin q (NP0212224)

MOL for NP0212224 (meliasenin q)

3D MOL for NP0212224 (meliasenin q)

3D SDF for NP0212224 (meliasenin q)

3D-SDF for NP0212224 (meliasenin q)

PDB for NP0212224 (meliasenin q)

3D PDB for NP0212224 (meliasenin q)

SMILES for NP0212224 (meliasenin q)

INCHI for NP0212224 (meliasenin q)

Structure for NP0212224 (meliasenin q)

3D Structure for NP0212224 (meliasenin q)