NP-MRD: Showing NP-Card for 7-[(2,4,6-trihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one (NP0301381)

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Record Information

Version

2.0

Created at

2022-09-10 14:17:57 UTC

Updated at

2022-09-10 14:17:57 UTC

NP-MRD ID

NP0301381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

7-[(2,4,6-Trihydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one 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). 7--2H-chromen-2-one is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 7--2h-chromen-2-one. 7-[(2,4,6-Trihydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). It is generated by cyp2c8 enzyme via a hydroxylation-of-alicyclic-secondary-carbon-pattern4 reaction. This hydroxylation-of-alicyclic-secondary-carbon-pattern4 occurs in humans.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652308231904202D          

 30 33  0  0  0  0            999 V2000
    1.6131    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    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
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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
    2.1434   -0.4125    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
    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
    4.2868   -4.1250    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
    2.8579    0.0000    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 20  8  1  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23  3  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24  4  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 25 16  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  2  0  0  0  0
 28 24  1  0  0  0  0
 29 13  1  0  0  0  0
 29 15  1  0  0  0  0
 30 17  1  0  0  0  0
 30 20  1  0  0  0  0
M  END

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
   -3.2854   -0.2276    2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -0.5958    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336   -1.1598   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.6882    0.5867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4183   -2.8280    1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -1.2668    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    0.1554    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    0.9818    0.2562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0700    2.3778    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    1.2679   -0.8948 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2384    0.1566   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701    0.0083    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -1.1977    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884   -1.2474    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632   -2.4548    1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983   -3.5209    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715   -4.6182    2.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -3.4263    1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -2.2975    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204   -2.1690    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    2.0933   -1.9800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8921    3.5340   -1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514    2.0402   -3.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    1.3741   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    0.4913   -1.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0271    0.7948   -1.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    0.6266   -0.1149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4171    0.8769    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6121   -1.9296   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7620    0.2907    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0764    2.8213    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    2.9811    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    2.1653    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.8831   -0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.4615   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -0.3474   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    1.1227   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    0.8924    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231   -0.3912    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041   -2.5795    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532   -3.0234    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    3.8424   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    3.9842   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    4.1444   -2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5585    2.1710   -2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -0.5912   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    1.7188   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    1.4182    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 26  1  6
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 14 13  1  0
  8 30  1  0
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 11 48  1  0
 23 53  1  0
 17 51  1  0
 18 52  1  0
 15 50  1  0
 14 49  1  0
M  END


  Mrv1652308231904202D          

 30 33  0  0  0  0            999 V2000
    1.6131    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    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
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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
    2.1434   -0.4125    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
    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
    4.2868   -4.1250    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
    2.8579    0.0000    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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  5  1  0  0  0  0
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 19  9  1  0  0  0  0
 20  8  1  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23  3  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24  4  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 25 16  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  2  0  0  0  0
 28 24  1  0  0  0  0
 29 13  1  0  0  0  0
 29 15  1  0  0  0  0
 30 17  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301381

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-22(2)19(26)9-10-23(3)18(24(4,28)12-16(25)21(22)23)13-29-15-7-5-14-6-8-20(27)30-17(14)11-15/h5-8,11,16,18-19,21,25-26,28H,9-10,12-13H2,1-4H3

> <INCHI_KEY>
NEDRFXAZJGURFF-UHFFFAOYSA-N

> <FORMULA>
C24H32O6

> <MOLECULAR_WEIGHT>
416.514

> <EXACT_MASS>
416.21988875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.5805392725826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.9495795726666656

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.744840695342319

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.228162338077947

> <JCHEM_PKA_STRONGEST_BASIC>
-2.878042892903225

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
113.02589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2,4,6-trihydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-19         0                                  
HETATM    1  C   UNK     0       3.011   3.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -6.930   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.519   0.267   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    7   14                                                       
CONECT    6    8   14                                                       
CONECT    7    5   15                                                       
CONECT    8    6   20                                                       
CONECT    9   10   19                                                       
CONECT   10    9   23                                                       
CONECT   11   15   17                                                       
CONECT   12   16   24                                                       
CONECT   13   18   29                                                       
CONECT   14    5    6   17                                                  
CONECT   15    7   11   29                                                  
CONECT   16   12   21   25                                                  
CONECT   17   11   14   30                                                  
CONECT   18   13   23   24                                                  
CONECT   19    9   22   26                                                  
CONECT   20    8   27   30                                                  
CONECT   21   16   22   23                                                  
CONECT   22    1    2   19   21                                             
CONECT   23    3   10   18   21                                             
CONECT   24    4   12   18   28                                             
CONECT   25   16                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   24                                                            
CONECT   29   13   15                                                       
CONECT   30   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₆

Average Mass

416.5140 Da

Monoisotopic Mass

416.21989 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H32O6/c1-22(2)19(26)9-10-23(3)18(24(4,28)12-16(25)21(22)23)13-29-15-7-5-14-6-8-20(27)30-17(14)11-15/h5-8,11,16,18-19,21,25-26,28H,9-10,12-13H2,1-4H3

InChI Key

NEDRFXAZJGURFF-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 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
Pyran
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Lactone
Secondary alcohol
Oxacycle
Polyol
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Alcohol
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	2.27	ALOGPS
logP	1.95	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.23	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	113.03 m³·mol⁻¹	ChemAxon
Polarizability	45.58 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

HMDB0134784

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

74039795

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[(2,4,6-trihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one (NP0301381)

MOL for NP0301381 (7-[(2,4,6-trihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

3D MOL for NP0301381 (7-[(2,4,6-trihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

3D SDF for NP0301381 (7-[(2,4,6-trihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

3D-SDF for NP0301381 (7-[(2,4,6-trihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

PDB for NP0301381 (7-[(2,4,6-trihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

3D PDB for NP0301381 (7-[(2,4,6-trihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

SMILES for NP0301381 (7-[(2,4,6-trihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

INCHI for NP0301381 (7-[(2,4,6-trihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

Structure for NP0301381 (7-[(2,4,6-trihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)

3D Structure for NP0301381 (7-[(2,4,6-trihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]chromen-2-one)