NP-MRD: Showing NP-Card for feroniellin A (NP0030070)

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Record Information

Version

2.0

Created at

2021-06-19 21:31:41 UTC

Updated at

2021-06-29 23:57:50 UTC

NP-MRD ID

NP0030070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

feroniellin A

Provided By

JEOL Database JEOL Logo

Description

4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]-7H-furo[3,2-g]chromen-7-one belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. feroniellin A is found in Feroniella lucida. feroniellin A was first documented in 2006 (Phuwapraisirisan, P., et al.). Based on a literature review very few articles have been published on 4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]-7H-furo[3,2-g]chromen-7-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123313D          

 52 55  0  0  0  0            999 V2000
    1.9047   -3.0876    2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -1.6401    1.9806 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6217   -1.4940    2.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.8133    2.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.1946    0.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    0.2120    0.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9167    0.5318   -1.0473 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5280   -0.1050   -1.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3453   -0.6811   -2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    0.9022   -0.8153 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9663    0.3559    1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8827   -0.5061    3.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 27 21  1  0  0  0  0
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  2  1  1  0  0  0  0
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  1 29  1  0  0  0  0
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  4 35  1  0  0  0  0
M  END

     RDKit          3D

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   -6.4914   -0.2962   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192123313D          

 52 55  0  0  0  0            999 V2000
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    2.4099   -1.6401    1.9806 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2789    0.2120    0.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1354   -1.4069   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    0.0996   -3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    1.3323    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    2.5639   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -0.0310   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -0.6057   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.8423    2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -0.2631    4.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417   -0.9140    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    0.9756   -3.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    1.3879   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 27 21  1  0  0  0  0
 23 24  2  0  0  0  0
 27 26  1  0  0  0  0
 14 13  1  0  0  0  0
 21 22  1  0  0  0  0
 13 12  1  0  0  0  0
 22 23  1  0  0  0  0
 12 10  1  0  0  0  0
 23 25  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
 25 26  2  0  0  0  0
 19 15  2  0  0  0  0
 15 14  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5 28  1  0  0  0  0
 28  8  1  0  0  0  0
 19 20  1  0  0  0  0
  8  9  1  6  0  0  0
 20 21  2  0  0  0  0
  5  2  1  0  0  0  0
 27 14  2  0  0  0  0
 10 11  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 16 17  2  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
  2  4  1  1  0  0  0
 20 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 10 44  1  1  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  5 36  1  6  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 11 45  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])OC1=C2C([H])=C([H])C(=O)OC2=C([H])C2=C1C([H])=C([H])O2)[C@@]1(O[C@@]([H])(C([H])([H])C1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-20(2,24)17-6-8-21(3,28-17)16(22)11-26-19-12-4-5-18(23)27-15(12)10-14-13(19)7-9-25-14/h4-5,7,9-10,16-17,22,24H,6,8,11H2,1-3H3/t16-,17-,21+/m0/s1

> <INCHI_KEY>
URTUKYUOMNRDDS-XGHQBKJUSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.416

> <EXACT_MASS>
388.152203113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.182539142239655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.9204592560000011

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.357999718032683

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.184135649542231

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8149298744050077

> <JCHEM_POLAR_SURFACE_AREA>
98.36

> <JCHEM_REFRACTIVITY>
100.7278

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.9047   -3.0876    2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -1.6401    1.9806 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6217   -1.4940    2.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.8133    2.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.1946    0.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    0.2120    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.5318   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -0.1050   -1.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3453   -0.6811   -2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    0.9022   -0.8153 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3849    1.9995   -1.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    0.2683   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    1.2876   -0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    0.7047    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    0.3559    1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.4371    2.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -0.1037    3.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -0.5061    3.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -0.2206    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -0.4634    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870   -0.0694    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4914   -0.2962   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6319    0.0570   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6647   -0.1401   -2.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686    0.6910   -2.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    0.9091   -1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.5156   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -1.2045   -0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -3.2034    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -3.7830    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -3.3880    3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -1.8320    3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   -2.0744    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -0.4461    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -0.9118    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -1.9109    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558    0.2607    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.9170    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    0.0475   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    1.6038   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -1.2345   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -1.4069   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    0.0996   -3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    1.3323    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    2.5639   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -0.0310   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -0.6057   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.8423    2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -0.2631    4.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417   -0.9140    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    0.9756   -3.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    1.3879   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 27 21  1  0
 23 24  2  0
 27 26  1  0
 14 13  1  0
 21 22  1  0
 13 12  1  0
 22 23  1  0
 12 10  1  0
 23 25  1  0
 10  8  1  0
  8  7  1  0
 25 26  2  0
 19 15  2  0
 15 14  1  0
  7  6  1  0
  6  5  1  0
  5 28  1  0
 28  8  1  0
 19 20  1  0
  8  9  1  6
 20 21  2  0
  5  2  1  0
 27 14  2  0
 10 11  1  0
 15 16  1  0
  2  1  1  0
 16 17  2  0
  2  3  1  0
 17 18  1  0
  2  4  1  1
 20 50  1  0
 25 51  1  0
 26 52  1  0
 16 48  1  0
 17 49  1  0
 12 46  1  0
 12 47  1  0
 10 44  1  1
  7 39  1  0
  7 40  1  0
  6 37  1  0
  6 38  1  0
  5 36  1  6
  9 41  1  0
  9 42  1  0
  9 43  1  0
 11 45  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  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       1.905  -3.088   2.008  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.410  -1.640   1.981  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.622  -1.494   2.900  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.359  -0.813   2.503  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.720  -1.195   0.533  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.279   0.212   0.384  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.917   0.532  -1.047  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.528  -0.105  -1.190  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.345  -0.681  -2.597  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.407   0.902  -0.815  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.385   2.000  -1.740  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.991   0.268  -0.753  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.900   1.288  -0.283  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.999   0.705   0.309  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.966   0.356   1.677  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.015   0.437   2.731  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.618  -0.104   3.843  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.883  -0.506   3.552  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.100  -0.221   2.239  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.282  -0.463   1.548  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.287  -0.069   0.206  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.491  -0.296  -0.501  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.632   0.057  -1.835  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.665  -0.140  -2.464  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.469   0.691  -2.475  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.322   0.909  -1.825  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.186   0.516  -0.426  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.497  -1.204  -0.247  0.00  0.00           O+0
HETATM   29  H   UNK     0       0.992  -3.203   1.412  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.659  -3.783   1.626  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.642  -3.388   3.029  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.382  -1.832   3.915  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.475  -2.074   2.535  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.926  -0.446   2.997  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.623  -0.912   1.870  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.405  -1.911   0.062  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.356   0.261   0.569  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.784   0.917   1.061  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.643   0.048  -1.713  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.941   1.604  -1.263  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.405  -1.234  -2.683  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.135  -1.407  -2.823  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.367   0.100  -3.363  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.617   1.332   0.172  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.364   2.564  -1.466  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.326  -0.031  -1.752  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.986  -0.606  -0.091  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.014   0.842   2.687  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.300  -0.263   4.864  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.142  -0.914   2.027  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.599   0.976  -3.512  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.485   1.388  -2.321  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    5    1    3    4                                             
CONECT    3    2   32   33   34                                             
CONECT    4    2   35                                                       
CONECT    5    6   28    2   36                                             
CONECT    6    7    5   37   38                                             
CONECT    7    8    6   39   40                                             
CONECT    8   10    7   28    9                                             
CONECT    9    8   41   42   43                                             
CONECT   10   12    8   11   44                                             
CONECT   11   10   45                                                       
CONECT   12   13   10   46   47                                             
CONECT   13   14   12                                                       
CONECT   14   13   15   27                                                  
CONECT   15   19   14   16                                                  
CONECT   16   15   17   48                                                  
CONECT   17   16   18   49                                                  
CONECT   18   19   17                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   50                                                  
CONECT   21   27   22   20                                                  
CONECT   22   21   23                                                       
CONECT   23   24   22   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   51                                                  
CONECT   26   27   25   52                                                  
CONECT   27   21   26   14                                                  
CONECT   28    5    8                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   20                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

RDKit          3D

52 55  0  0  0  0  0  0  0  0999 V2000
    1.9047   -3.0876    2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -1.6401    1.9806 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6217   -1.4940    2.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.8133    2.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.1946    0.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    0.2120    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.5318   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -0.1050   -1.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3453   -0.6811   -2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    0.9022   -0.8153 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3849    1.9995   -1.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    0.2683   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    1.2876   -0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    0.7047    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    0.3559    1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.4371    2.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -0.1037    3.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -0.5061    3.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -0.2206    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819   -0.4634    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870   -0.0694    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4914   -0.2962   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6319    0.0570   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6647   -0.1401   -2.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686    0.6910   -2.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    0.9091   -1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.5156   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -1.2045   -0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -3.2034    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -3.7830    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -3.3880    3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -1.8320    3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   -2.0744    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -0.4461    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -0.9118    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -1.9109    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558    0.2607    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.9170    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    0.0475   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    1.6038   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -1.2345   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -1.4069   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    0.0996   -3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    1.3323    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    2.5639   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -0.0310   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -0.6057   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.8423    2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -0.2631    4.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417   -0.9140    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    0.9756   -3.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    1.3879   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 27 21  1  0
 23 24  2  0
 27 26  1  0
 14 13  1  0
 21 22  1  0
 13 12  1  0
 22 23  1  0
 12 10  1  0
 23 25  1  0
 10  8  1  0
  8  7  1  0
 25 26  2  0
 19 15  2  0
 15 14  1  0
  7  6  1  0
  6  5  1  0
  5 28  1  0
 28  8  1  0
 19 20  1  0
  8  9  1  6
 20 21  2  0
  5  2  1  0
 27 14  2  0
 10 11  1  0
 15 16  1  0
  2  1  1  0
 16 17  2  0
  2  3  1  0
 17 18  1  0
  2  4  1  1
 20 50  1  0
 25 51  1  0
 26 52  1  0
 16 48  1  0
 17 49  1  0
 12 46  1  0
 12 47  1  0
 10 44  1  1
  7 39  1  0
  7 40  1  0
  6 37  1  0
  6 38  1  0
  5 36  1  6
  9 41  1  0
  9 42  1  0
  9 43  1  0
 11 45  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₇

Average Mass

388.4160 Da

Monoisotopic Mass

388.15220 Da

IUPAC Name

4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]-7H-furo[3,2-g]chromen-7-one

Traditional Name

4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])OC1=C2C([H])=C([H])C(=O)OC2=C([H])C2=C1C([H])=C([H])O2)[C@@]1(O[C@@]([H])(C([H])([H])C1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H24O7/c1-20(2,24)17-6-8-21(3,28-17)16(22)11-26-19-12-4-5-18(23)27-15(12)10-14-13(19)7-9-25-14/h4-5,7,9-10,16-17,22,24H,6,8,11H2,1-3H3/t16-,17-,21+/m0/s1

InChI Key

URTUKYUOMNRDDS-XGHQBKJUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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
Feroniella lucida	JEOL database	Phuwapraisirisan, P., et al, Tetrahedron Letts. 47, 3685 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Benzofuran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Furan
Tertiary alcohol
Oxolane
Lactone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen 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	2.36	ALOGPS
logP	1.92	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.73 m³·mol⁻¹	ChemAxon
Polarizability	40.18 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9821494

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11646755

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Phuwapraisirisan, P., et al. (2006). Phuwapraisirisan, P., et al, Tetrahedron Letts. 47, 3685 (2006). Tetrahedron Lett.

Showing NP-Card for feroniellin A (NP0030070)

MOL for NP0030070 (feroniellin A)

3D MOL for NP0030070 (feroniellin A)

3D SDF for NP0030070 (feroniellin A)

3D-SDF for NP0030070 (feroniellin A)

PDB for NP0030070 (feroniellin A)

3D PDB for NP0030070 (feroniellin A)

SMILES for NP0030070 (feroniellin A)

INCHI for NP0030070 (feroniellin A)

Structure for NP0030070 (feroniellin A)

3D Structure for NP0030070 (feroniellin A)