NP-MRD: Showing NP-Card for Mammea A/AA deshydrocyclo F (NP0025618)

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Record Information

Version

1.0

Created at

2021-06-19 17:41:58 UTC

Updated at

2021-06-29 23:50:40 UTC

NP-MRD ID

NP0025618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mammea A/AA deshydrocyclo F

Provided By

JEOL Database JEOL Logo

Description

Mammea A/AA deshydrocyclo F is found in Calophyllum dispar and Mesua ferrea. It was first documented in 2001 (Guilet, D., et al.). Based on a literature review very few articles have been published on CHEMBL514528.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119413D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119413D          

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   -4.3694   -0.0982   -4.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098    1.5121   -4.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    1.3244   -4.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166    1.2455   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878    0.8614   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -0.3745   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    1.5170    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -1.2627    4.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    0.2772    6.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    2.4033    6.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    2.9910    5.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    1.4620    3.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -1.8913    4.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0  0  0  0
 18 19  1  0  0  0  0
  6  7  2  0  0  0  0
 17 18  1  0  0  0  0
 29 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 18  2  0  0  0  0
  7 30  1  0  0  0  0
 30  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 19 20  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8  7  1  0  0  0  0
  9 11  1  0  0  0  0
  8 15  2  0  0  0  0
 11 12  1  0  0  0  0
  6 29  1  0  0  0  0
 12 13  1  0  0  0  0
 17 15  1  0  0  0  0
 26 27  2  0  0  0  0
 17 29  2  0  0  0  0
 15 16  1  0  0  0  0
 19 24  1  0  0  0  0
 12 14  1  0  0  0  0
 20 21  1  0  0  0  0
  4  2  1  0  0  0  0
 21 22  2  0  0  0  0
  2  3  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  2  3  0  0  0
 25 54  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
  4 36  1  6  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  1  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 16 48  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025618

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2=C(C3=C1C(=C([H])C(=O)O3)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[C@]([H])(O2)C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O5/c1-13(2)10-18(26)22-23(28)21-16(15-8-6-5-7-9-15)12-20(27)30-24(21)17-11-19(14(3)4)29-25(17)22/h5-9,12-13,19,28H,3,10-11H2,1-2,4H3/t19-/m0/s1

> <INCHI_KEY>
RFHMEYQQYUJGMP-IBGZPJMESA-N

> <FORMULA>
C25H24O5

> <MOLECULAR_WEIGHT>
404.462

> <EXACT_MASS>
404.162373873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.849508019297076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8S)-5-hydroxy-6-(3-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)-2H,8H,9H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
5.469359404

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.791641054965968

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.455578811677655

> <JCHEM_PKA_STRONGEST_BASIC>
-4.943757565006572

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
124.14920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S)-5-hydroxy-6-(3-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)-8H,9H-furo[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.1086   -3.4603   -5.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   -3.2359   -3.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -3.9101   -3.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -2.2854   -2.8400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3839   -2.9787   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -2.0132   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -1.1410   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924   -0.1746   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    0.7562   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    1.8096   -0.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    0.3844   -2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    1.1524   -2.5345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1814    0.9588   -3.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    0.6927   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -0.0831    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    0.8751    1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -0.9675    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -0.9437    3.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -0.0117    4.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -0.3373    4.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    0.5310    5.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    1.7260    6.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    2.0565    5.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    1.1904    4.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585   -1.8546    3.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -2.8764    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -3.6867    3.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -2.8736    1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -1.9368    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -1.3583   -2.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -2.9742   -5.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -4.1350   -5.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -3.1689   -3.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -4.5964   -4.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -4.4932   -2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.6682   -3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -3.0716   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -3.9634   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -0.6905   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    0.6184   -3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    2.2250   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694   -0.0982   -4.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098    1.5121   -4.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    1.3244   -4.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166    1.2455   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878    0.8614   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -0.3745   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    1.5170    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -1.2627    4.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    0.2772    6.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    2.4033    6.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    2.9910    5.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    1.4620    3.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -1.8913    4.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 18 19  1  0
  6  7  2  0
 17 18  1  0
 29 28  1  0
 28 26  1  0
 26 25  1  0
 25 18  2  0
  7 30  1  0
 30  4  1  0
  4  5  1  0
  5  6  1  0
 19 20  2  0
  8  9  1  0
  9 10  2  0
  8  7  1  0
  9 11  1  0
  8 15  2  0
 11 12  1  0
  6 29  1  0
 12 13  1  0
 17 15  1  0
 26 27  2  0
 17 29  2  0
 15 16  1  0
 19 24  1  0
 12 14  1  0
 20 21  1  0
  4  2  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  2  1  2  3
 25 54  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
  4 36  1  6
  5 37  1  0
  5 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  1
 13 42  1  0
 13 43  1  0
 13 44  1  0
 16 48  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  1 31  1  0
  1 32  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       1.109  -3.460  -5.034  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.407  -3.236  -3.910  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.919  -3.910  -3.676  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.905  -2.285  -2.840  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.384  -2.979  -1.556  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.870  -2.013  -0.555  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.028  -1.141  -1.147  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.692  -0.175  -0.406  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.688   0.756  -1.013  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.923   1.810  -0.416  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.384   0.384  -2.313  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.700   1.152  -2.535  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.181   0.959  -3.974  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.786   0.693  -1.559  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.389  -0.083   0.976  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.997   0.875   1.753  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.526  -0.968   1.602  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.883  -0.944   3.040  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.386  -0.012   4.072  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.744  -0.337   4.835  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.194   0.531   5.831  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.517   1.726   6.074  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.608   2.057   5.320  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.061   1.190   4.323  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.759  -1.855   3.498  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.386  -2.876   2.655  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.175  -3.687   3.127  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.047  -2.874   1.316  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.138  -1.937   0.801  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.160  -1.358  -2.494  0.00  0.00           O+0
HETATM   31  H   UNK     0       2.062  -2.974  -5.222  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.747  -4.135  -5.805  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.721  -3.169  -3.605  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.177  -4.596  -4.489  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.901  -4.493  -2.750  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.722  -1.668  -3.241  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.474  -3.072  -1.540  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.933  -3.963  -1.399  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.597  -0.691  -2.320  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.689   0.618  -3.127  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.529   2.225  -2.378  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.369  -0.098  -4.192  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.110   1.512  -4.151  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.435   1.324  -4.686  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.717   1.246  -1.729  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.488   0.861  -0.520  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.003  -0.375  -1.679  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.464   1.517   1.172  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.284  -1.263   4.650  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.075   0.277   6.415  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.871   2.403   6.847  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.131   2.991   5.505  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.936   1.462   3.737  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.062  -1.891   4.540  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   33   34   35                                             
CONECT    4   30    5    2   36                                             
CONECT    5    4    6   37   38                                             
CONECT    6    7    5   29                                                  
CONECT    7    6   30    8                                                  
CONECT    8    9    7   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   39   40                                             
CONECT   12   11   13   14   41                                             
CONECT   13   12   42   43   44                                             
CONECT   14   12   45   46   47                                             
CONECT   15    8   17   16                                                  
CONECT   16   15   48                                                       
CONECT   17   18   15   29                                                  
CONECT   18   19   17   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   49                                                  
CONECT   21   20   22   50                                                  
CONECT   22   21   23   51                                                  
CONECT   23   24   22   52                                                  
CONECT   24   23   19   53                                                  
CONECT   25   26   18   54                                                  
CONECT   26   28   25   27                                                  
CONECT   27   26                                                            
CONECT   28   29   26                                                       
CONECT   29   28    6   17                                                  
CONECT   30    7    4                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   16                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
    1.1086   -3.4603   -5.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   -3.2359   -3.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -3.9101   -3.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -2.2854   -2.8400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3839   -2.9787   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -2.0132   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -1.1410   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924   -0.1746   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    0.7562   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    1.8096   -0.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    0.3844   -2.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    1.1524   -2.5345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1814    0.9588   -3.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    0.6927   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -0.0831    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    0.8751    1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -0.9675    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -0.9437    3.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -0.0117    4.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -0.3373    4.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    0.5310    5.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    1.7260    6.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    2.0565    5.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    1.1904    4.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585   -1.8546    3.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -2.8764    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -3.6867    3.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -2.8736    1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -1.9368    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -1.3583   -2.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -2.9742   -5.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -4.1350   -5.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -3.1689   -3.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -4.5964   -4.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -4.4932   -2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.6682   -3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -3.0716   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -3.9634   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -0.6905   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    0.6184   -3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    2.2250   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694   -0.0982   -4.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098    1.5121   -4.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    1.3244   -4.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166    1.2455   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878    0.8614   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -0.3745   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    1.5170    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -1.2627    4.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    0.2772    6.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    2.4033    6.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    2.9910    5.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    1.4620    3.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -1.8913    4.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 18 19  1  0
  6  7  2  0
 17 18  1  0
 29 28  1  0
 28 26  1  0
 26 25  1  0
 25 18  2  0
  7 30  1  0
 30  4  1  0
  4  5  1  0
  5  6  1  0
 19 20  2  0
  8  9  1  0
  9 10  2  0
  8  7  1  0
  9 11  1  0
  8 15  2  0
 11 12  1  0
  6 29  1  0
 12 13  1  0
 17 15  1  0
 26 27  2  0
 17 29  2  0
 15 16  1  0
 19 24  1  0
 12 14  1  0
 20 21  1  0
  4  2  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
  2  1  2  3
 25 54  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
  4 36  1  6
  5 37  1  0
  5 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  1
 13 42  1  0
 13 43  1  0
 13 44  1  0
 16 48  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  1 31  1  0
  1 32  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄O₅

Average Mass

404.4620 Da

Monoisotopic Mass

404.16237 Da

IUPAC Name

(8S)-5-hydroxy-6-(3-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)-2H,8H,9H-furo[2,3-h]chromen-2-one

Traditional Name

(8S)-5-hydroxy-6-(3-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)-8H,9H-furo[2,3-h]chromen-2-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2=C(C3=C1C(=C([H])C(=O)O3)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[C@]([H])(O2)C(=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H24O5/c1-13(2)10-18(26)22-23(28)21-16(15-8-6-5-7-9-15)12-20(27)30-24(21)17-11-19(14(3)4)29-25(17)22/h5-9,12-13,19,28H,3,10-11H2,1-2,4H3/t19-/m0/s1

InChI Key

RFHMEYQQYUJGMP-IBGZPJMESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 270 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 270 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Calophyllum dispar	JEOL database	Guilet, D., et al, J. Nat. Prod. 64, 563 (2001)
Mesua ferrea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Prenylated neoflavonoids

Direct Parent

Prenylated neoflavonoids

Alternative Parents

Substituents

Prenylated neoflavonoid
4-phenylcoumarin
Angular furanocoumarin
Furanocoumarin
Butyrophenone
Coumarin
Benzopyran
1-benzopyran
Coumaran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Lactone
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Aldehyde
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.77	ALOGPS
logP	5.47	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.46	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.15 m³·mol⁻¹	ChemAxon
Polarizability	44.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

9287366

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11112232

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Guilet, D., et al. (2001). Guilet, D., et al, J. Nat. Prod. 64, 563 (2001). J. Nat. Prod..

Showing NP-Card for Mammea A/AA deshydrocyclo F (NP0025618)

MOL for NP0025618 (Mammea A/AA deshydrocyclo F)

3D MOL for NP0025618 (Mammea A/AA deshydrocyclo F)

3D SDF for NP0025618 (Mammea A/AA deshydrocyclo F)

3D-SDF for NP0025618 (Mammea A/AA deshydrocyclo F)

PDB for NP0025618 (Mammea A/AA deshydrocyclo F)

3D PDB for NP0025618 (Mammea A/AA deshydrocyclo F)

SMILES for NP0025618 (Mammea A/AA deshydrocyclo F)

INCHI for NP0025618 (Mammea A/AA deshydrocyclo F)

Structure for NP0025618 (Mammea A/AA deshydrocyclo F)

3D Structure for NP0025618 (Mammea A/AA deshydrocyclo F)