NP-MRD: Showing NP-Card for 1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0⁴,¹³.0⁷,¹²]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one (NP0248024)

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Record Information

Version

2.0

Created at

2022-09-07 10:06:14 UTC

Updated at

2022-09-07 10:06:15 UTC

NP-MRD ID

NP0248024

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0⁴,¹³.0⁷,¹²]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one

Description

Empetrifranzinan B belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0⁴,¹³.0⁷,¹²]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one is found in Hypericum roeperianum. Based on a literature review very few articles have been published on Empetrifranzinan B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072212062D          

 24 27  0  0  0  0            999 V2000
    5.5394   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257   -1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -1.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -0.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    0.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    2.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    2.0604    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 10 24  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    4.7753    1.5057    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    0.7088   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    1.5816   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -0.0423    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -1.3378   -0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.4573    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    1.8046    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    2.7762    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    2.1833    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    1.3010    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -0.0643    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -0.4894    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -1.8695    0.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -2.4463   -0.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1057   -3.8906   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -1.6083   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -1.0430   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -0.6082    0.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6661   -0.9859    1.1101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2905   -2.3974    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    0.8081    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    1.5877   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213    0.8476    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.5564    1.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    1.0829    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    2.5430    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933    1.4569    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -0.0632   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    1.1519   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711    1.5454   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    2.5971   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    3.7441    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    3.2420    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -4.0645   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -4.3328    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -4.4102   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -2.2825   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.8174   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -1.7867   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -0.1843   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -1.2478    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -0.7637    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -3.0471    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -2.8468    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582    1.0433   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    2.5505   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    1.8409   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037    1.9223    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3758    0.3114    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    0.4797    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 10 24  1  0
 24 21  1  0
 21 22  1  0
 21 23  1  0
 21 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
 14 15  1  6
 14 20  1  0
 20 19  1  0
 19 11  1  0
 11 12  2  0
 12 13  1  0
 12  6  1  0
 11 10  1  0
 19 18  1  0
 13 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  8 32  1  0
  9 33  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 18 41  1  1
 17 39  1  0
 17 40  1  0
 16 37  1  0
 16 38  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 20 43  1  0
 20 44  1  0
 19 42  1  1
M  END


  Mrv1652309072212062D          

 24 27  0  0  0  0            999 V2000
    5.5394   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257   -1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -1.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -0.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    0.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    2.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    2.0604    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)C1=C(O)C=C2OC(C)(C)C3CCC4(C)CC3C2=C1O4

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-10(2)17(22)16-13(21)8-14-15-11-9-20(5,24-18(15)16)7-6-12(11)19(3,4)23-14/h8,10-12,21H,6-7,9H2,1-5H3

> <INCHI_KEY>
COMRWAQJXJEENM-UHFFFAOYSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.523544055565935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0^{4,13}.0^{7,12}]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one

> <JCHEM_LOGP>
4.476955031333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.26873734115531

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.439837370918742

> <JCHEM_PKA_STRONGEST_BASIC>
-4.622038541400421

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
92.0035

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0^{4,13}.0^{7,12}]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.340  -3.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.783  -2.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.748  -1.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.261  -2.032   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.296  -3.232   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.704  -0.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.729   0.586   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.244   0.309   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.190   2.054   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.644   2.427   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.754   1.128   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.125  -0.411   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.756  -1.426   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.119  -0.909   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.387  -2.264   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.797   0.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.909   1.838   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.363   2.558   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.316   1.422   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.644   0.109   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.274   3.900   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.861   4.512   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.612   5.402   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.864   3.846   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   11   20                                                  
CONECT   20   19   14                                                       
CONECT   21   18   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   10                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₄

Average Mass

330.4240 Da

Monoisotopic Mass

330.18311 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C1=C(O)C=C2OC(C)(C)C3CCC4(C)CC3C2=C1O4

InChI Identifier

InChI=1S/C20H26O4/c1-10(2)17(22)16-13(21)8-14-15-11-9-20(5,24-18(15)16)7-6-12(11)19(3,4)23-14/h8,10-12,21H,6-7,9H2,1-5H3

InChI Key

COMRWAQJXJEENM-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
Hypericum roeperanum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Vinylogous acid
Ketone
Ether
Oxacycle
Organic oxygen compound
Organooxygen 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

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

76825386

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71495029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0⁴,¹³.0⁷,¹²]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one (NP0248024)

MOL for NP0248024 (1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0⁴,¹³.0⁷,¹²]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one)

3D MOL for NP0248024 (1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0⁴,¹³.0⁷,¹²]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one)

3D SDF for NP0248024 (1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0⁴,¹³.0⁷,¹²]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one)

3D-SDF for NP0248024 (1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0⁴,¹³.0⁷,¹²]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one)

PDB for NP0248024 (1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0⁴,¹³.0⁷,¹²]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one)

3D PDB for NP0248024 (1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0⁴,¹³.0⁷,¹²]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one)

SMILES for NP0248024 (1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0⁴,¹³.0⁷,¹²]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one)

INCHI for NP0248024 (1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0⁴,¹³.0⁷,¹²]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one)

Structure for NP0248024 (1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0⁴,¹³.0⁷,¹²]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one)

3D Structure for NP0248024 (1-{9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0⁴,¹³.0⁷,¹²]pentadeca-7,9,11-trien-10-yl}-2-methylpropan-1-one)