NP-MRD: Showing NP-Card for 8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin (NP0084764)

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Record Information

Version

2.0

Created at

2022-04-29 05:25:22 UTC

Updated at

2022-04-29 05:25:22 UTC

NP-MRD ID

NP0084764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin

Description

Normammein, also known as mammea b/bc, belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Normammein is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Normammein has been detected, but not quantified in, fruits. 8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin is found in Mammea americana . This could make normammein a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305302D          

 26 27  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    6.4302    1.2375    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
    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
    1.4289    0.0000    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
    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 C   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   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
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
    4.2484   -3.1984    1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -1.9508    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -2.1687   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -2.5299   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -3.7559   -0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -1.5785   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -1.9663   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -3.2797   -0.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -1.0673   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -1.5099   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -1.8844    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -1.3351    1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -0.2517    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -1.7982    2.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    0.2991   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    1.1622   -0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    0.7051   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    2.0643   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    3.0953   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    4.4721   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    5.5635   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    2.4317   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    1.4623   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    1.8316   -0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759    0.2237   -0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -0.2016   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -3.2537    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -4.1209    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -3.1673    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133   -1.7522    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -1.0660    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -3.0513   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -1.3449   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -4.0802   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -0.7222   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -2.3757   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -2.6895    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -0.2695   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8365   -0.3918    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397    0.7779    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -0.9064    3.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381   -2.4504    3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2314   -2.2926    2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    1.7806   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    3.0712   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    3.1470    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    4.5990   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    4.6837   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    5.7659   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    6.5122   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887    5.2608   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    3.5017   -0.9770 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 26  2  0
 26 25  1  0
 25 23  1  0
 23 24  2  0
 23 22  1  0
 22 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 26  6  1  0
 18 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 22 52  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
M  END


  Mrv0541 05061305302D          

 26 27  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    6.4302    1.2375    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
    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
    1.4289    0.0000    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
    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 C   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   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
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2CCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O5/c1-5-7-13-11-16(23)26-21-17(13)19(24)14(10-9-12(3)4)20(25)18(21)15(22)8-6-2/h9,11,24-25H,5-8,10H2,1-4H3

> <INCHI_KEY>
KXLBWJRELYDBOS-UHFFFAOYSA-N

> <FORMULA>
C21H26O5

> <MOLECULAR_WEIGHT>
358.4281

> <EXACT_MASS>
358.178023942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.762470373464765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-butanoyl-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4-propyl-2H-chromen-2-one

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
5.446079937

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.092876297251786

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8853626394773055

> <JCHEM_PKA_STRONGEST_BASIC>
-5.193054696772209

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
102.86789999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-butanoyl-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4-propylchromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   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  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5    1    7                                                       
CONECT    6    2    8                                                       
CONECT    7    5   13                                                       
CONECT    8    6   15                                                       
CONECT    9   10   12                                                       
CONECT   10    9   14                                                       
CONECT   11   13   16                                                       
CONECT   12    3    4    9                                                  
CONECT   13    7   11   17                                                  
CONECT   14   10   19   20                                                  
CONECT   15    8   18   22                                                  
CONECT   16   11   23   26                                                  
CONECT   17   13   19   21                                                  
CONECT   18   15   20   21                                                  
CONECT   19   14   17   24                                                  
CONECT   20   14   18   25                                                  
CONECT   21   17   18   26                                                  
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9ci	HMDB
8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin, 8ci	HMDB
Mammea b/bc	HMDB

Chemical Formula

C₂₁H₂₆O₅

Average Mass

358.4281 Da

Monoisotopic Mass

358.17802 Da

IUPAC Name

8-butanoyl-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4-propyl-2H-chromen-2-one

Traditional Name

8-butanoyl-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4-propylchromen-2-one

CAS Registry Number

Not Available

SMILES

CCCC(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2CCC

InChI Identifier

InChI=1S/C21H26O5/c1-5-7-13-11-16(23)26-21-17(13)19(24)14(10-9-12(3)4)20(25)18(21)15(22)8-6-2/h9,11,24-25H,5-8,10H2,1-4H3

InChI Key

KXLBWJRELYDBOS-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Mammea americana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

7-hydroxycoumarin
Butyrophenone
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	4.1	ALOGPS
logP	5.45	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	5.89	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.87 m³·mol⁻¹	ChemAxon
Polarizability	39.76 Å³	ChemAxon
Number of Rings	2	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

HMDB0030784

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002721

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

71438014

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin (NP0084764)

MOL for NP0084764 (8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin)

3D MOL for NP0084764 (8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin)

3D SDF for NP0084764 (8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin)

3D-SDF for NP0084764 (8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin)

PDB for NP0084764 (8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin)

3D PDB for NP0084764 (8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin)

SMILES for NP0084764 (8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin)

INCHI for NP0084764 (8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin)

Structure for NP0084764 (8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin)

3D Structure for NP0084764 (8-Butyryl-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4-propylcoumarin)