NP-MRD: Showing NP-Card for 7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one (NP0169414)

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Record Information

Version

2.0

Created at

2022-09-03 05:21:17 UTC

Updated at

2022-09-03 05:21:17 UTC

NP-MRD ID

NP0169414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one

Description

(3'X,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one) (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone has been detected, but not quantified in, herbs and spices. 7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one is found in Dolichorrhiza persica and Ferula assa-foetida. This could make (3'X,5'a,9'X,10'b)-O-(3-hydroxy-6-oxo-7-drimen-11-yl)umbelliferone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061310482D          

 29 32  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    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 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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    2.8579    5.7750    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
    2.1434    7.0125    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
    1.4289    0.8250    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14 11  2  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20  9  1  0  0  0  0
 21  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24  4  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 13  1  0  0  0  0
 28 16  1  0  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
M  END

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
   -0.1112   -3.0468    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -2.0600    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -2.5074    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -1.5685   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -2.0447   -0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -0.1499    0.1747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8172    0.8216   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    1.8264    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    0.2224   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    1.6518   -1.5708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9705    2.8222   -1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7313   -0.6328    1.0733 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7392   -0.3578    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -0.8119   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -0.6178   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -1.0502   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -0.8498   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516   -0.2099   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161   -0.0052   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5444    0.6414    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.0505    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    1.6499    2.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    0.8337    1.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    0.2303    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    0.0211    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -4.0684    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -2.7285    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -3.1059    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -3.5757    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -0.0890    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387    2.2029    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133    1.2430    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7842    1.0948   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -0.4044   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217   -0.2375   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    1.0989   -2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    2.6402   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879    3.2193   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    1.8043   -2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    2.0977    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    1.6309   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    0.0564   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -1.5560   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -0.7251   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.2497    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -0.8899    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    0.7226    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -1.5571   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -1.1901   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964   -0.3402   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6276    0.8162    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    0.3862    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
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 17 18  1  0
 18 19  1  0
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 29 28  1  0
 28 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 21  1  0
 21 20  2  0
 16  2  1  0
 20 19  1  0
 14  6  1  0
 27 28  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  1
  8 35  1  0
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 16 50  1  1
 17 51  1  0
 17 52  1  0
 29 57  1  0
 23 55  1  0
 24 56  1  0
 21 54  1  0
 20 53  1  0
M  END


  Mrv0541 05061310482D          

 29 32  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    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 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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    2.8579    5.7750    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
    2.1434    7.0125    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
    1.4289    0.8250    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14 11  2  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20  9  1  0  0  0  0
 21  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24  4  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 13  1  0  0  0  0
 28 16  1  0  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0169414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3

> <INCHI_KEY>
HIQLOIOGTRDMIW-UHFFFAOYSA-N

> <FORMULA>
C24H28O5

> <MOLECULAR_WEIGHT>
396.4761

> <EXACT_MASS>
396.193674006

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.30901128207455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.7136577253333334

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.42714003999707

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.69351398682316

> <JCHEM_PKA_STRONGEST_BASIC>
-2.932814723260048

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
111.31069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.677   0.360   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.657   0.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   23                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    7   15                                                       
CONECT    6    8   15                                                       
CONECT    7    5   16                                                       
CONECT    8    6   21                                                       
CONECT    9   10   20                                                       
CONECT   10    9   24                                                       
CONECT   11   14   18                                                       
CONECT   12   16   19                                                       
CONECT   13   17   28                                                       
CONECT   14    1   11   17                                                  
CONECT   15    5    6   19                                                  
CONECT   16    7   12   28                                                  
CONECT   17   13   14   24                                                  
CONECT   18   11   22   25                                                  
CONECT   19   12   15   29                                                  
CONECT   20    9   23   26                                                  
CONECT   21    8   27   29                                                  
CONECT   22   18   23   24                                                  
CONECT   23    2    3   20   22                                             
CONECT   24    4   10   17   22                                             
CONECT   25   18                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   13   16                                                       
CONECT   29   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈O₅

Average Mass

396.4761 Da

Monoisotopic Mass

396.19367 Da

IUPAC Name

7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one

Traditional Name

7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1

InChI Identifier

InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3

InChI Key

HIQLOIOGTRDMIW-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

Species Name	Source	Reference
Dolichorrhiza persica	LOTUS Database	35616633
Ferula assa-foetida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Cyclohexenone
Benzenoid
Pyran
Heteroaromatic compound
Cyclic alcohol
Ketone
Lactone
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
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	3.82	ALOGPS
logP	3.71	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.69	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.31 m³·mol⁻¹	ChemAxon
Polarizability	43.31 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

HMDB0039042

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018539

KNApSAcK ID

Not Available

Chemspider ID

2956265

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3725594

PDB ID

Not Available

ChEBI ID

141536

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one (NP0169414)

MOL for NP0169414 (7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

3D MOL for NP0169414 (7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

3D SDF for NP0169414 (7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

3D-SDF for NP0169414 (7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

PDB for NP0169414 (7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

3D PDB for NP0169414 (7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

SMILES for NP0169414 (7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

INCHI for NP0169414 (7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

Structure for NP0169414 (7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

3D Structure for NP0169414 (7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)