Np mrd loader

Showing NP-Card for Apiumoside (NP0049295)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 21:10:11 UTC
Updated at2022-03-17 21:10:11 UTC
NP-MRD IDNP0049295
Secondary Accession NumbersNone
Natural Product Identification
Common NameApiumoside
DescriptionApiumoside 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. Apiumoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Apiumoside has been detected, but not quantified in, green vegetables and wild celeries. This could make apiumoside a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049295 (Apiumoside)


  Mrv0541 05061310482D          

 41 45  0  0  0  0            999 V2000
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4659   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4659   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784   -4.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 15  1  0  0  0  0
 26 25  2  0  0  0  0
 27 16  2  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
 30 17  1  0  0  0  0
 31 20  2  0  0  0  0
 32 21  2  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 13  1  0  0  0  0
 37 20  1  0  0  0  0
 38 18  1  0  0  0  0
 38 28  1  0  0  0  0
 39 19  1  0  0  0  0
 39 27  1  0  0  0  0
 40 21  1  0  0  0  0
 40 26  1  0  0  0  0
 41 28  1  0  0  0  0
 41 29  1  0  0  0  0
M  END
Download

3D MOL for NP0049295 (Apiumoside)

Download
3D SDF for NP0049295 (Apiumoside)

  Mrv0541 05061310482D          

 41 45  0  0  0  0            999 V2000
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4659   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4659   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784   -4.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 15  1  0  0  0  0
 26 25  2  0  0  0  0
 27 16  2  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
 30 17  1  0  0  0  0
 31 20  2  0  0  0  0
 32 21  2  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 13  1  0  0  0  0
 37 20  1  0  0  0  0
 38 18  1  0  0  0  0
 38 28  1  0  0  0  0
 39 19  1  0  0  0  0
 39 27  1  0  0  0  0
 40 21  1  0  0  0  0
 40 26  1  0  0  0  0
 41 28  1  0  0  0  0
 41 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049295

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C29H30O12/c1-29(2,19-12-16-11-15-6-10-21(32)40-26(15)25(36)27(16)39-19)41-28-24(35)23(34)22(33)18(38-28)13-37-20(31)9-5-14-3-7-17(30)8-4-14/h3-11,18-19,22-24,28,30,33-36H,12-13H2,1-2H3/b9-5+

> <INCHI_KEY>
PUPQENMYBCRTJC-WEVVVXLNSA-N

> <FORMULA>
C29H30O12

> <MOLECULAR_WEIGHT>
570.5413

> <EXACT_MASS>
570.173726424

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
57.875279684224154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.0383180359999997

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.74410994088926

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.378615842984772

> <JCHEM_PKA_STRONGEST_BASIC>
-3.499019453131395

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999994

> <JCHEM_REFRACTIVITY>
142.28369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049295 (Apiumoside)
Download
PDB for NP0049295 (Apiumoside)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.713   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713   4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.803  -3.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.493  -5.159   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.493  -2.492   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.573  -5.159   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.263  -6.493   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.953  -2.492   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.873   0.175   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.263  -3.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.803  -6.493   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.333   0.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.183  -1.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.563  -1.158   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.023  -1.158   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.253   0.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -16.573  -7.827   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -11.953   0.175   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.333  -2.492   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.253  -2.492   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.713   0.175   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.643  -1.158   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.563   1.509   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.253   2.843   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3    7   14                                                       
CONECT    4    8   14                                                       
CONECT    5    9   14                                                       
CONECT    6   10   15                                                       
CONECT    7    3   17                                                       
CONECT    8    4   17                                                       
CONECT    9    5   20                                                       
CONECT   10    6   21                                                       
CONECT   11   15   16                                                       
CONECT   12   16   19                                                       
CONECT   13   18   37                                                       
CONECT   14    3    4    5                                                  
CONECT   15    6   11   26                                                  
CONECT   16   11   12   27                                                  
CONECT   17    7    8   30                                                  
CONECT   18   13   22   38                                                  
CONECT   19   12   29   39                                                  
CONECT   20    9   31   37                                                  
CONECT   21   10   32   40                                                  
CONECT   22   18   23   33                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   28   35                                                  
CONECT   25   26   27   36                                                  
CONECT   26   15   25   40                                                  
CONECT   27   16   25   39                                                  
CONECT   28   24   38   41                                                  
CONECT   29    1    2   19   41                                             
CONECT   30   17                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   13   20                                                       
CONECT   38   18   28                                                       
CONECT   39   19   27                                                       
CONECT   40   21   26                                                       
CONECT   41   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

Download
3D PDB for NP0049295 (Apiumoside)
Download
SMILES for NP0049295 (Apiumoside)
CC(C)(OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2
Download
INCHI for NP0049295 (Apiumoside)
InChI=1S/C29H30O12/c1-29(2,19-12-16-11-15-6-10-21(32)40-26(15)25(36)27(16)39-19)41-28-24(35)23(34)22(33)18(38-28)13-37-20(31)9-5-14-3-7-17(30)8-4-14/h3-11,18-19,22-24,28,30,33-36H,12-13H2,1-2H3/b9-5+
Download
View in JSmol
Synonyms
ValueSource
{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acidGenerator
Chemical FormulaC29H30O12
Average Mass570.5413 Da
Monoisotopic Mass570.17373 Da
IUPAC Name{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Traditional Name{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Registry Number73485-93-5
SMILES
CC(C)(OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2
InChI Identifier
InChI=1S/C29H30O12/c1-29(2,19-12-16-11-15-6-10-21(32)40-26(15)25(36)27(16)39-19)41-28-24(35)23(34)22(33)18(38-28)13-37-20(31)9-5-14-3-7-17(30)8-4-14/h3-11,18-19,22-24,28,30,33-36H,12-13H2,1-2H3/b9-5+
InChI KeyPUPQENMYBCRTJC-WEVVVXLNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apium graveolensFooDB
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.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCoumarins and derivatives  
Sub ClassFuranocoumarins  
Direct ParentPsoralens  
Alternative Parents
Substituents
  • Psoralen
    • 

  • Coumaric acid ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Coumaran
    • 

  • Styrene
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Fatty acyl
    • 

  • Pyran
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Monosaccharide
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Heteroaromatic compound
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Acetal
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.47ALOGPS
logP3.04ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.38ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area181.44 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity142.28 m³·mol⁻¹ChemAxon
Polarizability57.88 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0039040  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018537  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752524  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available