NP-MRD: Showing NP-Card for meliasenin S (NP0040902)

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Record Information

Version

2.0

Created at

2021-06-20 22:56:38 UTC

Updated at

2021-06-30 00:15:07 UTC

NP-MRD ID

NP0040902

Secondary Accession Numbers

None

Natural Product Identification

Common Name

meliasenin S

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2392320 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. meliasenin S is found in Aphanamixis polystachya and Melia toosendan. meliasenin S was first documented in 2011 (Hu, J.-F., et al.). Based on a literature review very few articles have been published on CHEMBL2392320.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100563D          

 88 92  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 30 22  1  0
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 13 14  1  0
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 22 21  1  0
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 21 20  1  0
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 26 27  1  0
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  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306212100563D          

 88 92  0  0  0  0            999 V2000
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   -3.4321    0.8060   -0.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6606   -1.1905   -0.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0860   -1.7536    0.4215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0893   -2.8898    0.1784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5575   -3.7928   -0.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115   -2.4580   -0.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5455   -1.6913   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2432   -1.6641    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 34  1  0  0  0  0
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 35 17  1  0  0  0  0
  6  7  1  0  0  0  0
 26 23  1  0  0  0  0
  2  1  1  0  0  0  0
 23 22  1  0  0  0  0
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  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@]1([H])O[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-26,32-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,26+,29+,30-,31+/m0/s1

> <INCHI_KEY>
PNEVHPUMSSFAQE-FECCMMPESA-N

> <FORMULA>
C31H52O5

> <MOLECULAR_WEIGHT>
504.752

> <EXACT_MASS>
504.381474774

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
60.23715221449605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[(2R,4S,5R)-4-[(1R,2R,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.5025184426666645

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.099421308461647

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.05098792260857

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806540230048053

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
142.6983

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(2R,4S,5R)-4-[(1R,2R,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
   -3.7768    1.2823   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321    0.8060   -0.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -0.6129   -0.6379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6606   -1.1905   -0.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0860   -1.7536    0.4215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0893   -2.8898    0.1784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5575   -3.7928   -0.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115   -2.4580   -0.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5455   -1.6913   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2432   -1.6641    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2678   -3.6672   -0.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -2.2192    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -1.0457    0.7524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3709   -1.4225    0.8240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9805   -2.0312    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -1.6111    2.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -1.0353    1.1519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4612   -2.2586    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -0.0737    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -0.1628    2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    0.6966    2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    1.8627    1.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7033    2.6886    1.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9647    1.8498    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615    3.3482    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    3.8324    0.0148 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7678    4.5303   -0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    3.3413   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    2.6204   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    1.4167   -0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4799    0.2430   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    0.9845    0.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3641    0.6321   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    0.1346   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -0.3112    0.6197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7006    0.9341    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    2.3753   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0404    0.9557   -2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4141   -3.1311    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -2.4147    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -0.2538    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -2.1990    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -3.1231    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -1.6759    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -0.8573    3.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -2.4624    2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -2.0037   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -3.0671    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -2.6979    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.9337    2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    0.0366    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    1.0934    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.5821    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    1.0016    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9914    1.4705   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    2.4518    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8245    4.0232    2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    2.6005    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    3.9377    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141    4.5635    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    5.2623   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973    2.7049   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321    4.1995   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    2.2970   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    3.3496   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -0.0588   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0374    0.6630    2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    1.4784    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
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 16 15  1  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.777   1.282  -1.974  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.432   0.806  -0.681  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.356  -0.613  -0.638  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.661  -1.190  -0.831  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.086  -1.754   0.422  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.089  -2.890   0.178  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.558  -3.793  -0.817  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.511  -2.458  -0.278  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.545  -1.691  -1.603  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.243  -1.664   0.805  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.268  -3.667  -0.488  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.787  -2.219   1.056  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.865  -1.046   0.752  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.371  -1.423   0.824  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.981  -2.031   2.201  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.475  -1.611   2.487  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.993  -1.035   1.152  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.461  -2.259   0.301  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.174  -0.074   1.189  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.150  -0.163   2.113  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.382   0.697   2.137  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.363   1.863   1.122  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.703   2.689   1.056  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.965   1.850   0.753  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.962   3.348   2.439  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.537   3.832   0.015  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.768   4.530  -0.166  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.045   3.341  -1.344  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.708   2.620  -1.227  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.727   1.417  -0.251  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.480   0.243  -0.923  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.237   0.985   0.081  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.364   0.632  -1.149  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.068   0.135  -0.838  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.294  -0.311   0.620  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.701   0.934   1.472  0.00  0.00           C+0
HETATM   37  H   UNK     0      -3.778   2.375  -1.946  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.777   0.944  -2.261  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.040   0.956  -2.715  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.706  -0.987  -1.436  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.531  -0.957   1.028  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.192  -3.485   1.094  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.153  -3.217  -1.496  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.050  -2.251  -2.403  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.580  -1.544  -1.935  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.078  -0.706  -1.520  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.251  -2.215   1.752  0.00  0.00           H+0
HETATM   48  H   UNK     0      -9.294  -1.510   0.531  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.790  -0.683   0.976  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.647  -4.290  -0.918  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.414  -3.131   0.574  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.898  -2.415   2.127  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.079  -0.254   1.482  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.215  -2.199   0.063  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.069  -3.123   2.168  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.629  -1.676   3.009  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.493  -0.857   3.284  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.065  -2.462   2.847  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.694  -2.004  -0.734  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.724  -3.067   0.272  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.371  -2.698   0.730  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.108  -0.934   2.879  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.236   0.037   1.958  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.490   1.093   3.152  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.636   2.582   1.538  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.070   1.002   1.435  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.991   1.470  -0.268  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.874   2.452   0.875  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.824   4.023   2.407  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.170   2.600   3.211  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.098   3.938   2.766  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.814   4.564   0.401  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.604   5.262  -0.785  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.797   2.705  -1.823  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.932   4.199  -2.019  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.401   2.297  -2.229  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.957   3.350  -0.896  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.994  -0.059  -1.856  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.499   0.503  -1.202  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.535  -0.646  -0.289  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.768   1.885   0.500  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.274   1.509  -1.801  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.859  -0.127  -1.762  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.289  -0.691  -1.526  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.774   0.928  -1.107  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.103   1.657   1.609  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.037   0.663   2.478  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.526   1.478   1.002  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    4   13    2   40                                             
CONECT    4    3    5                                                       
CONECT    5   12   41    4    6                                             
CONECT    6    5    8    7   42                                             
CONECT    7    6   43                                                       
CONECT    8    6    9   10   11                                             
CONECT    9    8   44   45   46                                             
CONECT   10    8   47   48   49                                             
CONECT   11    8   50                                                       
CONECT   12   13    5   51   52                                             
CONECT   13   14    3   12   53                                             
CONECT   14   35   15   13   54                                             
CONECT   15   16   14   55   56                                             
CONECT   16   17   15   57   58                                             
CONECT   17   16   18   19   35                                             
CONECT   18   17   59   60   61                                             
CONECT   19   20   32   17                                                  
CONECT   20   21   19   62                                                  
CONECT   21   22   20   63   64                                             
CONECT   22   30   21   65   23                                             
CONECT   23   24   25   26   22                                             
CONECT   24   23   66   67   68                                             
CONECT   25   23   69   70   71                                             
CONECT   26   28   27   23   72                                             
CONECT   27   26   73                                                       
CONECT   28   26   29   74   75                                             
CONECT   29   30   28   76   77                                             
CONECT   30   29   22   31   32                                             
CONECT   31   30   78   79   80                                             
CONECT   32   30   19   81   33                                             
CONECT   33   32   34   82   83                                             
CONECT   34   35   33   84   85                                             
CONECT   35   14   36   34   17                                             
CONECT   36   35   86   87   88                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O₅

Average Mass

504.7520 Da

Monoisotopic Mass

504.38147 Da

IUPAC Name

(1S)-1-[(2R,4S,5R)-4-[(1R,2R,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol

Traditional Name

(1S)-1-[(2R,4S,5R)-4-[(1R,2R,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])([C@]1([H])O[C@@]([H])(OC([H])([H])[H])[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H52O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-26,32-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,26+,29+,30-,31+/m0/s1

InChI Key

PNEVHPUMSSFAQE-FECCMMPESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aphanamixis polystachya	LOTUS Database	35616633
Melia azedarach var. toosendan	JEOL database	Hu, J.-F., et al, Phyto. Lett. 4, 292 (2011)

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
Dihydroxy bile acid, alcohol, or derivatives
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Delta-7-steroid
Steroid
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	4.9	ALOGPS
logP	4.5	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.7 m³·mol⁻¹	ChemAxon
Polarizability	60.24 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30831771

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73354987

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu, J.-F., et al. (2011). Hu, J.-F., et al, Phyto. Lett. 4, 292 (2011). Phyto. Lett..

Showing NP-Card for meliasenin S (NP0040902)

MOL for NP0040902 (meliasenin S)

3D MOL for NP0040902 (meliasenin S)

3D SDF for NP0040902 (meliasenin S)

3D-SDF for NP0040902 (meliasenin S)

PDB for NP0040902 (meliasenin S)

3D PDB for NP0040902 (meliasenin S)

SMILES for NP0040902 (meliasenin S)

INCHI for NP0040902 (meliasenin S)

Structure for NP0040902 (meliasenin S)

3D Structure for NP0040902 (meliasenin S)