NP-MRD: Showing NP-Card for (1r,4s,8r,9s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-10-en-3-one (NP0206899)

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Record Information

Version

2.0

Created at

2022-09-05 03:18:42 UTC

Updated at

2022-09-05 03:18:42 UTC

NP-MRD ID

NP0206899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4s,8r,9s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-10-en-3-one

Description

Hypopurin A belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on hypopurin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205182D          

 24 27  0  0  1  0            999 V2000
    0.0978   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9463    1.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    1.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6393    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.8261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3019   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -1.1617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4326   -1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -2.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -4.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -4.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -0.0056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24  4  1  1  0  0  0
  8 24  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.5926    2.6372    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    1.7534    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    2.3910    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901    1.7357    0.3717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8977    2.0723   -0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    0.9295   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    0.8339   -2.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -0.1784   -0.4454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4327   -0.0022    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -1.5288   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -2.2519   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -1.7761   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.2836   -0.1959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4017    0.1278   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    0.2803    0.6944 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7426   -0.3241    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    0.0869    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.8028    2.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723   -0.4185    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -1.2299   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993   -1.4472    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198   -0.8082    1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -0.1856    1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979    0.2494    0.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7485    3.0982    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    2.1718    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    3.5260   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    3.4573    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    2.0367    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397    1.0643    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -0.4529    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360   -0.5498   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -2.1574   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -1.4495   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -3.3276   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -2.3046   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -2.3036   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -2.1357    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    1.2140   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -0.2935   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.3386   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    0.1228    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -0.0700   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411   -1.4478    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -1.5922   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973   -2.0308   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920    0.4300    2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -0.1327    1.4128 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 24  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 23  2  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 15  2  1  0
 20 19  1  0
 24  4  1  0
 24  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  1
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 24 48  1  1
 15 42  1  1
 16 43  1  0
 16 44  1  0
 23 47  1  0
 21 46  1  0
 20 45  1  0
M  END


  Mrv1652309052205182D          

 24 27  0  0  1  0            999 V2000
    0.0978   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9463    1.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    1.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6393    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.8261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3019   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -1.1617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4326   -1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -2.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -4.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -4.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -0.0056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24  4  1  1  0  0  0
  8 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@H]1CC(=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-12-9-16-17-19(2,6-4-7-20(17,3)18(22)24-16)14(12)10-15(21)13-5-8-23-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3/t14-,16+,17+,19+,20-/m0/s1

> <INCHI_KEY>
PHCHZWZHTDPULA-UZKILMIQSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.408

> <EXACT_MASS>
328.167459253

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.331714996804266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,8R,9S,12R)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodec-10-en-3-one

> <JCHEM_LOGP>
3.4445515136666653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.083795822641562

> <JCHEM_PKA_STRONGEST_BASIC>
-3.021047418877209

> <JCHEM_POLAR_SURFACE_AREA>
56.510000000000005

> <JCHEM_REFRACTIVITY>
89.8094

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,8R,9S,12R)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodec-10-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.182  -1.890   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.589  -1.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.750   0.268   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.157   0.895   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.633   2.359   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.173   2.359   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.078   3.605   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.649   0.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.793   1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.056   0.268   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.217  -1.263   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.971  -2.168   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.242  -1.542   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.297  -3.081   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.835  -2.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.674  -3.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.920  -4.605   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.327  -3.979   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.759  -6.137   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.904  -7.167   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.277  -8.574   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.746  -8.413   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.425  -6.907   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.403  -0.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   24                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   24                                             
CONECT   14   13                                                            
CONECT   15   13    2   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
CONECT   24   13    4    8                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₄

Average Mass

328.4080 Da

Monoisotopic Mass

328.16746 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@H]1CC(=O)C1=COC=C1

InChI Identifier

InChI=1S/C20H24O4/c1-12-9-16-17-19(2,6-4-7-20(17,3)18(22)24-16)14(12)10-15(21)13-5-8-23-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3/t14-,16+,17+,19+,20-/m0/s1

InChI Key

PHCHZWZHTDPULA-UZKILMIQSA-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 aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Gamma butyrolactone
Heteroaromatic compound
Oxolane
Furan
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Aldehyde
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

C00043600

Chemspider ID

9326710

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11151602

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4s,8r,9s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-10-en-3-one (NP0206899)

MOL for NP0206899 ((1r,4s,8r,9s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-10-en-3-one)

3D MOL for NP0206899 ((1r,4s,8r,9s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-10-en-3-one)

3D SDF for NP0206899 ((1r,4s,8r,9s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-10-en-3-one)

3D-SDF for NP0206899 ((1r,4s,8r,9s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-10-en-3-one)

PDB for NP0206899 ((1r,4s,8r,9s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-10-en-3-one)

3D PDB for NP0206899 ((1r,4s,8r,9s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-10-en-3-one)

SMILES for NP0206899 ((1r,4s,8r,9s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-10-en-3-one)

INCHI for NP0206899 ((1r,4s,8r,9s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-10-en-3-one)

Structure for NP0206899 ((1r,4s,8r,9s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-10-en-3-one)

3D Structure for NP0206899 ((1r,4s,8r,9s,12r)-9-[2-(furan-3-yl)-2-oxoethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-10-en-3-one)