NP-MRD: Showing NP-Card for 1alpha-hydroxydiversifolin 3-O-methyl ether (NP0024892)

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Record Information

Version

2.0

Created at

2021-06-19 17:09:17 UTC

Updated at

2021-06-29 23:49:29 UTC

NP-MRD ID

NP0024892

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1alpha-hydroxydiversifolin 3-O-methyl ether

Provided By

JEOL Database JEOL Logo

Description

1alpha-hydroxydiversifolin 3-O-methyl ether is found in Tithonia diversifolia. 1alpha-hydroxydiversifolin 3-O-methyl ether was first documented in 2007 (Kuroda, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119093D          

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M  END

     RDKit          3D

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  Mrv1652306192119093D          

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   -1.0657   -3.1391    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764   -2.9679    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -2.9283   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -1.7991   -2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -3.0327   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -0.7607   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -0.2973   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    1.0454    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    2.1746   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    3.4164   -2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    4.2824   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    4.8478   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838    4.0752   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    3.1796    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    4.7292    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    3.0719   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 10 27  1  0  0  0  0
  7  6  1  0  0  0  0
 16 17  1  6  0  0  0
 26 19  1  0  0  0  0
  8  9  1  0  0  0  0
 19 18  1  0  0  0  0
 10 11  1  6  0  0  0
 26  6  1  0  0  0  0
  3  4  2  0  0  0  0
  8  7  2  0  0  0  0
  2  1  2  3  0  0  0
 16 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
 13 10  1  0  0  0  0
 20 21  1  0  0  0  0
 13 14  1  0  0  0  0
 21 23  1  0  0  0  0
  6  5  1  0  0  0  0
 23 24  1  0  0  0  0
  5  3  1  0  0  0  0
 23 25  1  0  0  0  0
  3  2  1  0  0  0  0
 21 22  2  0  0  0  0
 26  2  1  0  0  0  0
  6 30  1  1  0  0  0
 10  8  1  0  0  0  0
  7 31  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  6  0  0  0
 19 47  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 26 55  1  6  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 15 41  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 23 48  1  6  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024892

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2(OC([H])([H])[H])O[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C(=C([H])[H])C(=O)O[C@@]1([H])\C([H])=C2\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O7/c1-10(2)17(22)26-14-8-19(5)15(21)9-20(24-6,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h7,10,13-16,21H,4,8-9H2,1-3,5-6H3/b11-7-/t13-,14+,15-,16-,19-,20-/m0/s1

> <INCHI_KEY>
UJTXWJQFNVFXLU-XMTDMJQPSA-N

> <FORMULA>
C20H28O7

> <MOLECULAR_WEIGHT>
380.437

> <EXACT_MASS>
380.183503242

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.21381636795121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2Z,4S,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-2-en-9-yl 2-methylpropanoate

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.5422576390000007

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.804438736504974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3217384966527224

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
95.86369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2Z,4S,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-2-en-9-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -0.8037    2.0091   -3.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    1.7892   -2.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    1.2678   -2.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    0.8043   -3.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284    1.4078   -1.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    2.1403   -0.7276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5351    1.8500    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    0.6805    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    0.7122    2.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -0.7129    0.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3915   -1.5975    1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -1.3305    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -1.3096    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -2.1798    0.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8531   -2.4462    0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -1.3779   -0.9145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2517   -2.3426   -2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.3577   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.0838   -0.8515 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3735    1.6506   -1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    2.6341   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    3.1014    0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251    3.0751   -0.8701 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0818    3.9564   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718    3.8083    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    2.0569   -1.4096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1050   -0.6757   -0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    1.7840   -4.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    2.4081   -3.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    3.1847   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    2.7616    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    0.1056    3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103    1.7257    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.3287    3.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -1.5075   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -2.0228    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417   -0.3112    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.8946    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -0.5545    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -3.1391    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764   -2.9679    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -2.9283   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -1.7991   -2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -3.0327   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -0.7607   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -0.2973   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    1.0454    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    2.1746   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    3.4164   -2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    4.2824   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    4.8478   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838    4.0752   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    3.1796    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    4.7292    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    3.0719   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 16 18  1  0
 16 27  1  0
 10 27  1  0
  7  6  1  0
 16 17  1  6
 26 19  1  0
  8  9  1  0
 19 18  1  0
 10 11  1  6
 26  6  1  0
  3  4  2  0
  8  7  2  0
  2  1  2  3
 16 14  1  0
 14 15  1  0
 11 12  1  0
 13 10  1  0
 20 21  1  0
 13 14  1  0
 21 23  1  0
  6  5  1  0
 23 24  1  0
  5  3  1  0
 23 25  1  0
  3  2  1  0
 21 22  2  0
 26  2  1  0
  6 30  1  1
 10  8  1  0
  7 31  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 19 47  1  1
 18 45  1  0
 18 46  1  0
 26 55  1  6
 17 42  1  0
 17 43  1  0
 17 44  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
  1 28  1  0
  1 29  1  0
 15 41  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 23 48  1  6
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.804   2.009  -3.952  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.465   1.789  -2.809  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.852   1.268  -2.777  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.463   0.804  -3.722  0.00  0.00           O+0
HETATM    5  O   UNK     0      -3.328   1.408  -1.513  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.384   2.140  -0.728  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.535   1.850   0.742  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.555   0.681   1.422  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.815   0.712   2.913  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.316  -0.713   0.850  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.392  -1.597   1.172  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.585  -1.331   0.442  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.042  -1.310   1.458  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.533  -2.180   0.340  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.853  -2.446   0.467  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.914  -1.378  -0.915  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.252  -2.343  -2.058  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.135  -0.358  -1.408  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.069   1.084  -0.852  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.373   1.651  -1.209  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.854   2.634  -0.395  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.250   3.101   0.561  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.225   3.075  -0.870  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.082   3.956  -2.105  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.972   3.808   0.241  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.013   2.057  -1.410  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.105  -0.676  -0.565  0.00  0.00           O+0
HETATM   28  H   UNK     0      -1.258   1.784  -4.914  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.205   2.408  -3.954  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.722   3.185  -0.828  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.688   2.762   1.323  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.691   0.106   3.165  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.010   1.726   3.280  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.953   0.329   3.468  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.438  -1.508  -0.627  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.355  -2.023   0.795  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.942  -0.311   0.614  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.227  -1.895   2.367  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.290  -0.555   1.714  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.066  -3.139   0.362  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.976  -2.968   1.280  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.378  -2.928  -2.360  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.630  -1.799  -2.931  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.052  -3.033  -1.766  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.142  -0.761  -1.232  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.103  -0.297  -2.503  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.034   1.045   0.239  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.800   2.175  -1.120  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.584   3.416  -2.918  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.062   4.282  -2.469  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.482   4.848  -1.890  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.984   4.075  -0.081  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.055   3.180   1.134  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.454   4.729   0.532  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.593   3.072  -1.379  0.00  0.00           H+0
CONECT    1    2   28   29                                                  
CONECT    2    1    3   26                                                  
CONECT    3    4    5    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6    7   26    5   30                                             
CONECT    7    6    8   31                                                  
CONECT    8    9    7   10                                                  
CONECT    9    8   32   33   34                                             
CONECT   10   27   11   13    8                                             
CONECT   11   10   12                                                       
CONECT   12   11   35   36   37                                             
CONECT   13   10   14   38   39                                             
CONECT   14   16   15   13   40                                             
CONECT   15   14   41                                                       
CONECT   16   18   27   17   14                                             
CONECT   17   16   42   43   44                                             
CONECT   18   16   19   45   46                                             
CONECT   19   20   26   18   47                                             
CONECT   20   19   21                                                       
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   48                                             
CONECT   24   23   49   50   51                                             
CONECT   25   23   52   53   54                                             
CONECT   26   19    6    2   55                                             
CONECT   27   16   10                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

RDKit          3D

55 57  0  0  0  0  0  0  0  0999 V2000
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    3.0818    3.9564   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718    3.8083    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    2.0569   -1.4096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1050   -0.6757   -0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0103    1.7257    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3547   -2.0228    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417   -0.3112    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.8946    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -0.5545    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -3.1391    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764   -2.9679    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -2.9283   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -1.7991   -2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -3.0327   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -0.7607   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -0.2973   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    1.0454    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    2.1746   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    3.4164   -2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    4.2824   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    4.8478   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838    4.0752   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    3.1796    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    4.7292    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    3.0719   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 16 18  1  0
 16 27  1  0
 10 27  1  0
  7  6  1  0
 16 17  1  6
 26 19  1  0
  8  9  1  0
 19 18  1  0
 10 11  1  6
 26  6  1  0
  3  4  2  0
  8  7  2  0
  2  1  2  3
 16 14  1  0
 14 15  1  0
 11 12  1  0
 13 10  1  0
 20 21  1  0
 13 14  1  0
 21 23  1  0
  6  5  1  0
 23 24  1  0
  5  3  1  0
 23 25  1  0
  3  2  1  0
 21 22  2  0
 26  2  1  0
  6 30  1  1
 10  8  1  0
  7 31  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 19 47  1  1
 18 45  1  0
 18 46  1  0
 26 55  1  6
 17 42  1  0
 17 43  1  0
 17 44  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
  1 28  1  0
  1 29  1  0
 15 41  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 23 48  1  6
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₇

Average Mass

380.4370 Da

Monoisotopic Mass

380.18350 Da

IUPAC Name

(1S,2Z,4S,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-2-en-9-yl 2-methylpropanoate

Traditional Name

(1S,2Z,4S,8R,9R,11S,12S)-12-hydroxy-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^{4,8}]tetradec-2-en-9-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2(OC([H])([H])[H])O[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C(=C([H])[H])C(=O)O[C@@]1([H])\C([H])=C2\C([H])([H])[H]

InChI Identifier

InChI=1S/C20H28O7/c1-10(2)17(22)26-14-8-19(5)15(21)9-20(24-6,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h7,10,13-16,21H,4,8-9H2,1-3,5-6H3/b11-7-/t13-,14+,15-,16-,19-,20-/m0/s1

InChI Key

UJTXWJQFNVFXLU-XMTDMJQPSA-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
Tithonia diversifolia	JEOL database	Kuroda, M., et al, Chem. Pharm. Bull. 55, 1240 (2007)

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	1.45	ALOGPS
logP	2.54	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.8	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.86 m³·mol⁻¹	ChemAxon
Polarizability	39.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Kuroda, M., et al. (2007). Kuroda, M., et al, Chem. Pharm. Bull. 55, 1240 (2007). Chem. Pharm. Bull..

Showing NP-Card for 1alpha-hydroxydiversifolin 3-O-methyl ether (NP0024892)

MOL for NP0024892 (1alpha-hydroxydiversifolin 3-O-methyl ether)

3D MOL for NP0024892 (1alpha-hydroxydiversifolin 3-O-methyl ether)

3D SDF for NP0024892 (1alpha-hydroxydiversifolin 3-O-methyl ether)

3D-SDF for NP0024892 (1alpha-hydroxydiversifolin 3-O-methyl ether)

PDB for NP0024892 (1alpha-hydroxydiversifolin 3-O-methyl ether)

3D PDB for NP0024892 (1alpha-hydroxydiversifolin 3-O-methyl ether)

SMILES for NP0024892 (1alpha-hydroxydiversifolin 3-O-methyl ether)

INCHI for NP0024892 (1alpha-hydroxydiversifolin 3-O-methyl ether)

Structure for NP0024892 (1alpha-hydroxydiversifolin 3-O-methyl ether)

3D Structure for NP0024892 (1alpha-hydroxydiversifolin 3-O-methyl ether)