NP-MRD: Showing NP-Card for {2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-13-yl}acetic acid (NP0267882)

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Record Information

Version

1.0

Created at

2022-09-08 12:48:36 UTC

Updated at

2022-09-08 12:48:36 UTC

NP-MRD ID

NP0267882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-13-yl}acetic acid

Description

2-{2,7-Dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]Pentadeca-3(8),4,6-trien-13-yl}acetic acid belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Based on a literature review very few articles have been published on 2-{2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]Pentadeca-3(8),4,6-trien-13-yl}acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082214482D          

 25 28  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.3781    3.7415   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    2.5744   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    1.3825   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    0.8134   -0.0956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6204   -0.2592    0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -1.4141   -0.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3591   -2.4522    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -3.7414    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726   -4.0036   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -4.7613    1.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   -1.8486   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -0.8001   -0.9159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2088   -0.0103   -2.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.5510   -0.8107 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3060    1.3821   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    2.4910   -0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    0.8696    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    1.6864    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    3.0291    1.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    1.0930    2.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -0.2608    2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.0792    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -0.5092    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -1.2600   -0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5687   -1.1371   -1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    4.3699   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    3.4995   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    4.3674   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    2.2741   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    2.8754   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    1.7648   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354    0.6595   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    1.6097    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -1.1781   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -2.5570    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -2.0753    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654   -4.8638    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -2.2033   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -2.7666   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    3.4799    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    1.7285    3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -0.7042    3.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -2.1341    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -2.3523   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -1.8707   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  6
 14 13  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 14  4  1  0
 23 17  1  0
 14 12  1  0
 24 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  1
  6 34  1  6
  7 35  1  0
  7 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  1
 25 45  1  0
M  END


  Mrv1652309082214482D          

 25 28  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1OC(CC(O)=O)CC23OC12C(=O)C1=C(O)C=CC=C1C3O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O7/c1-2-4-12-18-16(23)14-10(5-3-6-11(14)19)15(22)17(18,25-18)8-9(24-12)7-13(20)21/h3,5-6,9,12,15,19,22H,2,4,7-8H2,1H3,(H,20,21)

> <INCHI_KEY>
VMJVMTNZBQFQTG-UHFFFAOYSA-N

> <FORMULA>
C18H20O7

> <MOLECULAR_WEIGHT>
348.351

> <EXACT_MASS>
348.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.054702028499634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-13-yl}acetic acid

> <JCHEM_LOGP>
1.9239123760000008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.438379550772497

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6916689143770047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.696927473684327

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
84.6509

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-13-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14   24                                             
CONECT   13   12   14                                                       
CONECT   14   13    4   12   15                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   12   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

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Synonyms

Value	Source
2-{2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0,.0,]pentadeca-3(8),4,6-trien-13-yl}acetate	Generator

Chemical Formula

C₁₈H₂₀O₇

Average Mass

348.3510 Da

Monoisotopic Mass

348.12090 Da

IUPAC Name

2-{2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-13-yl}acetic acid

Traditional Name

{2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3,5,7-trien-13-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CCCC1OC(CC(O)=O)CC23OC12C(=O)C1=C(O)C=CC=C1C3O

InChI Identifier

InChI=1S/C18H20O7/c1-2-4-12-18-16(23)14-10(5-3-6-11(14)19)15(22)17(18,25-18)8-9(24-12)7-13(20)21/h3,5-6,9,12,15,19,22H,2,4,7-8H2,1H3,(H,20,21)

InChI Key

VMJVMTNZBQFQTG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Naphthalene
Tetralin
Aryl ketone
Aryl alkyl ketone
1,4-dioxepane
Dioxepane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
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	1.92	ChemAxon
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	84.65 m³·mol⁻¹	ChemAxon
Polarizability	35.05 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162859805

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-13-yl}acetic acid (NP0267882)

MOL for NP0267882 ({2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-13-yl}acetic acid)

3D MOL for NP0267882 ({2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-13-yl}acetic acid)

3D SDF for NP0267882 ({2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-13-yl}acetic acid)

3D-SDF for NP0267882 ({2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-13-yl}acetic acid)

PDB for NP0267882 ({2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-13-yl}acetic acid)

3D PDB for NP0267882 ({2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-13-yl}acetic acid)

SMILES for NP0267882 ({2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-13-yl}acetic acid)

INCHI for NP0267882 ({2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-13-yl}acetic acid)

Structure for NP0267882 ({2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-13-yl}acetic acid)

3D Structure for NP0267882 ({2,7-dihydroxy-9-oxo-11-propyl-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-13-yl}acetic acid)