NP-MRD: Showing NP-Card for trichilin A (NP0038122)

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Record Information

Version

1.0

Created at

2021-06-20 20:53:48 UTC

Updated at

2021-06-30 00:10:44 UTC

NP-MRD ID

NP0038122

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trichilin A

Provided By

JEOL Database JEOL Logo

Description

trichilin A is found in family Meliaceae spp., Trichilia connaroides and Trichilia roka . It was first documented in 2009 (Geng, Z.-L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122533D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202122533D          

 69 75  0  0  0  0            999 V2000
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    1.2068   -5.2433   -2.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -2.9214   -2.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3169   -2.8955   -0.4745 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6441    0.2109    1.4950 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5731    0.2414    3.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    1.5554    0.9457 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7147    2.1108    1.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1561    2.5906    1.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0040   -2.0494   -4.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0834    0.8786    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7328    0.9515   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2957   -1.7269   -6.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -1.9599   -4.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5756   -0.0766   -3.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -0.9714   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -4.0283   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -3.4893   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -2.6829   -3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -1.2623    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
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  2  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0038122

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12O[C@@]([H])(C(=O)OC([H])([H])[H])[C@]3([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[C@]14C([H])([H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])[C@]41OC1([H])[H])C([H])([H])C(=O)C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O10/c1-22(2)15(28)8-16-24(4)19(22)18(21(30)32-5)37-27(24,31)14-9-23(3)20(13-6-7-33-11-13)35-17(29)10-26(23,36-16)25(14)12-34-25/h6-7,11,14,16,18-20,31H,8-10,12H2,1-5H3/t14-,16-,18+,19-,20-,23-,24-,25-,26+,27-/m0/s1

> <INCHI_KEY>
LYDPIQVDPUDCCI-AOIQXLPLSA-N

> <FORMULA>
C27H32O10

> <MOLECULAR_WEIGHT>
516.543

> <EXACT_MASS>
516.19954723

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.058516364048394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1'S,2R,2'S,4'S,5'R,9'R,11'S,15'S,16'R,18'R)-5'-(furan-3-yl)-1'-hydroxy-4',14',14',18'-tetramethyl-7',13'-dioxo-6',10',17'-trioxaspiro[oxirane-2,19'-pentacyclo[9.6.1.1^{2,9}.0^{4,9}.0^{15,18}]nonadecane]-16'-carboxylate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.216319603999998

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.3895385655478

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30393525540281

> <JCHEM_PKA_STRONGEST_BASIC>
-2.839513119737938

> <JCHEM_POLAR_SURFACE_AREA>
134.03000000000003

> <JCHEM_REFRACTIVITY>
121.76259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'S,2R,2'S,4'S,5'R,9'R,11'S,15'S,16'R,18'R)-5'-(furan-3-yl)-1'-hydroxy-4',14',14',18'-tetramethyl-7',13'-dioxo-6',10',17'-trioxaspiro[oxirane-2,19'-pentacyclo[9.6.1.1^{2,9}.0^{4,9}.0^{15,18}]nonadecane]-16'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 75  0  0  0  0  0  0  0  0999 V2000
    2.3711   -5.3794   -4.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -4.1643   -4.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -4.2448   -2.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -5.2433   -2.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -2.9214   -2.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6883   -3.1683   -0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -2.8955   -0.4745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2515   -4.1822   -0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -2.1938    0.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4259   -1.0551    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    0.2109    1.4950 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5731    0.2414    3.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    1.5554    0.9457 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4844    1.9762    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    2.9552    2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    2.9937    2.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    2.1108    1.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    1.5071    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    2.5906    1.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    2.3978    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    3.3608    1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    0.9980    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.0464    0.8131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4704    0.0512   -0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.8429   -1.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4031   -0.0670   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    0.0594   -3.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    1.1112   -4.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -1.1916   -3.9293 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0040   -2.0494   -4.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.7433   -4.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -1.8115   -2.5312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3740   -2.1738   -1.7101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3635   -3.1453   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -1.4735    1.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8791   -1.9634    2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -2.1029    0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8973   -5.2035   -5.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -6.1759   -4.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -2.5750   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -4.7831   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -2.9354    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -1.3447    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -0.8730    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -0.6714    3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.0845    3.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    0.3280    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    1.5233   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346    3.5613    3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    3.5668    3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.7775    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    0.9334    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    0.8786    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -1.0286   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    0.9515   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988   -0.5312   -3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -1.7269   -6.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -1.9599   -4.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -3.1069   -4.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.5964   -4.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.1901   -5.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   -0.0766   -3.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -0.9714   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -4.0283   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -3.4893   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -2.6829   -3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -1.2623    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -2.8681    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 13  1  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.371  -5.379  -4.958  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.394  -4.164  -4.205  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.768  -4.245  -3.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.207  -5.243  -2.563  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.885  -2.921  -2.244  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.688  -3.168  -0.837  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.317  -2.896  -0.475  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.252  -4.182  -0.241  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.345  -2.194   0.908  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.426  -1.055   1.042  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.644   0.211   1.495  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.573   0.241   3.046  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.147   1.555   0.946  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.484   1.976   1.490  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.753   2.955   2.493  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.118   2.994   2.650  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.715   2.111   1.811  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.726   1.507   1.106  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.156   2.591   1.196  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.178   2.398   1.079  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.939   3.361   1.007  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.733   0.998   1.194  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.722  -0.046   0.813  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.470   0.051  -0.616  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.166  -0.843  -1.483  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.403  -0.067  -2.796  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.183   0.059  -3.699  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.027   1.111  -4.306  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.691  -1.192  -3.929  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.004  -2.049  -5.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.066  -0.743  -4.473  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.885  -1.812  -2.531  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.374  -2.174  -1.710  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.363  -3.145  -2.404  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.941  -1.474   1.201  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.879  -1.963   2.296  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.187  -2.103   0.908  0.00  0.00           O+0
HETATM   38  H   UNK     0       1.341  -5.669  -5.185  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.897  -5.204  -5.900  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.889  -6.176  -4.414  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.920  -2.575  -2.349  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.184  -4.783  -0.878  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.551  -2.935   1.691  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.192  -1.345   1.771  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.949  -0.873   0.100  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.143  -0.671   3.467  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.018   1.085   3.417  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.575   0.328   3.482  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.273   1.523  -0.145  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.035   3.561   3.028  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.785   3.567   3.279  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.059   0.778   0.380  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.603   0.933   0.530  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.083   0.879   2.223  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.169  -1.029  -1.087  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.733   0.952  -2.554  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.199  -0.531  -3.387  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.296  -1.727  -6.007  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.085  -1.960  -4.981  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.254  -3.107  -4.920  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.722  -1.596  -4.667  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.966  -0.190  -5.415  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.576  -0.077  -3.768  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.333  -0.971  -1.971  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.881  -4.028  -2.822  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.123  -3.489  -1.691  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.928  -2.683  -3.214  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.472  -1.262   2.868  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.626  -2.868   2.837  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   41    3    6   32                                             
CONECT    6    7    5                                                       
CONECT    7    8   33    9    6                                             
CONECT    8    7   42                                                       
CONECT    9   10   35    7   43                                             
CONECT   10    9   11   44   45                                             
CONECT   11   23   10   12   13                                             
CONECT   12   11   46   47   48                                             
CONECT   13   19   14   11   49                                             
CONECT   14   18   15   13                                                  
CONECT   15   16   14   50                                                  
CONECT   16   17   15   51                                                  
CONECT   17   18   16                                                       
CONECT   18   14   17   52                                                  
CONECT   19   20   13                                                       
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   53   54                                             
CONECT   23   11   35   22   24                                             
CONECT   24   23   25                                                       
CONECT   25   33   26   55   24                                             
CONECT   26   25   27   56   57                                             
CONECT   27   29   26   28                                                  
CONECT   28   27                                                            
CONECT   29   32   27   30   31                                             
CONECT   30   29   58   59   60                                             
CONECT   31   29   61   62   63                                             
CONECT   32   29   64    5   33                                             
CONECT   33   25   34    7   32                                             
CONECT   34   33   65   66   67                                             
CONECT   35    9   37   23   36                                             
CONECT   36   37   35   68   69                                             
CONECT   37   35   36                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   34                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   36                                                            
CONECT   69   36                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

RDKit          3D

69 75  0  0  0  0  0  0  0  0999 V2000
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 18 52  1  0
 16 51  1  0
 15 50  1  0
 36 68  1  0
 36 69  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
  8 42  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₀

Average Mass

516.5430 Da

Monoisotopic Mass

516.19955 Da

IUPAC Name

methyl (1'S,2R,2'S,4'S,5'R,9'R,11'S,15'S,16'R,18'R)-5'-(furan-3-yl)-1'-hydroxy-4',14',14',18'-tetramethyl-7',13'-dioxo-6',10',17'-trioxaspiro[oxirane-2,19'-pentacyclo[9.6.1.1^{2,9}.0^{4,9}.0^{15,18}]nonadecane]-16'-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12O[C@@]([H])(C(=O)OC([H])([H])[H])[C@]3([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[C@]14C([H])([H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])[C@]41OC1([H])[H])C([H])([H])C(=O)C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H32O10/c1-22(2)15(28)8-16-24(4)19(22)18(21(30)32-5)37-27(24,31)14-9-23(3)20(13-6-7-33-11-13)35-17(29)10-26(23,36-16)25(14)12-34-25/h6-7,11,14,16,18-20,31H,8-10,12H2,1-5H3/t14-,16-,18+,19-,20-,23-,24-,25-,26+,27-/m0/s1

InChI Key

LYDPIQVDPUDCCI-AOIQXLPLSA-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
family Meliaceae spp.	-	KNApSAcK
Heynea trijuga	JEOL database	Geng, Z.-L., et al, Tetrahedron Lett. 50, 2132 (2009)
Trichilia roka	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	2.18	ALOGPS
logP	2.22	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.03 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	121.76 m³·mol⁻¹	ChemAxon
Polarizability	51.06 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Geng, Z.-L., et al. (2009). Geng, Z.-L., et al, Tetrahedron Lett. 50, 2132 (2009). Tetrahedron Lett.

Showing NP-Card for trichilin A (NP0038122)

MOL for NP0038122 (trichilin A)

3D MOL for NP0038122 (trichilin A)

3D SDF for NP0038122 (trichilin A)

3D-SDF for NP0038122 (trichilin A)

PDB for NP0038122 (trichilin A)

3D PDB for NP0038122 (trichilin A)

SMILES for NP0038122 (trichilin A)

INCHI for NP0038122 (trichilin A)

Structure for NP0038122 (trichilin A)

3D Structure for NP0038122 (trichilin A)