NP-MRD: Showing NP-Card for 16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-6-one (NP0237397)

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Record Information

Version

2.0

Created at

2022-09-06 20:31:32 UTC

Updated at

2022-09-06 20:31:32 UTC

NP-MRD ID

NP0237397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-6-one

Description

16-Acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]Nonadeca-1(12),2,4-trien-6-one belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position. 16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-6-one is found in Tomophagus cattienensis. Based on a literature review very few articles have been published on 16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]Nonadeca-1(12),2,4-trien-6-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222312D          

 28 31  0  0  0  0            999 V2000
   -0.1369   -3.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -1.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -4.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -5.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178   -2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238   -2.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163   -2.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -3.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920   -3.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019   -4.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -4.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -5.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558   -4.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -4.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   -4.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -2.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
   -5.7485    0.7148    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056    0.0631    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -0.2397    2.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -0.1404    0.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6790    1.1811   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143    1.2261   -1.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1654    0.7561   -2.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    0.3509   -0.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4655    1.0971    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589   -0.1918   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -1.3182    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   -1.7496    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -1.0385    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -1.9471    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -1.9012    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266   -0.9102   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214   -1.1633   -0.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    0.2633   -0.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    0.9888   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945    2.3723   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    1.2216    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    0.3464   -0.2537 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9340    0.5193   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.5957   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -2.3843    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -1.7590    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -0.8077   -0.1219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5301   -1.5372   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146    1.3352    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026    1.4196    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5722   -0.0186    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6269   -0.7304   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    2.0437   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412    1.2249   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    2.2683   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    1.4192   -3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    1.7600    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    0.5016    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    1.8176    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -2.7661    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -2.7430    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -2.6468    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    2.4218   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.7327   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    3.1032   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    0.6153    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.2746    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927    0.8756    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.9402    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.3728   -2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254    1.3872   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    1.6695   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.2105   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -3.1479   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -2.8999    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673   -2.6090    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -1.3788    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -1.2150   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -1.4631   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -2.6375   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 27  4  1  0
 22 13  1  0
 27  8  1  0
 24 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  6
  5 33  1  0
  5 34  1  0
  6 35  1  6
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  1
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
M  END


  Mrv1652309062222312D          

 28 31  0  0  0  0            999 V2000
   -0.1369   -3.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -1.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -4.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -5.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178   -2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238   -2.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163   -2.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -3.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920   -3.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019   -4.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -4.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -5.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558   -4.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -4.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   -4.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -2.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237397

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1CC(O)C2(C)C3=C(CCC12C)C=C1C=CC(=O)OC(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4/c1-14(25)19-13-20(26)24(5)18-8-7-17-15(6-9-21(27)28-22(17,2)3)12-16(18)10-11-23(19,24)4/h6,9,12,17,19-20,26H,7-8,10-11,13H2,1-5H3

> <INCHI_KEY>
CFKGOPCMHMUILV-UHFFFAOYSA-N

> <FORMULA>
C24H32O4

> <MOLECULAR_WEIGHT>
384.516

> <EXACT_MASS>
384.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.43421169197467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-6-one

> <JCHEM_LOGP>
3.1101361633333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.78950287757855

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.604139728141039

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9719269180019303

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
110.76450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,17}]nonadeca-1(12),2,4-trien-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.256  -5.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.175  -5.070   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.396  -3.546   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.384  -6.023   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.323  -7.562   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.768  -8.096   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.185  -9.578   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.721  -6.887   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.438  -8.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -6.786   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.940  -5.406   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.444  -5.077   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.639  -6.049   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.852  -5.101   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.350  -5.458   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.005  -6.852   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.545  -6.867   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.323  -8.233   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.819  -8.561   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.473  -9.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.606  -9.509   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.624  -7.589   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.411  -8.538   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.913  -8.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.085  -4.125   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.548  -4.225   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.866  -5.606   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.882  -4.421   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   27                                             
CONECT    9    8                                                            
CONECT   10    8   11   24                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   13   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   10                                                       
CONECT   25   11   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    4    8   28                                             
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₄

Average Mass

384.5160 Da

Monoisotopic Mass

384.23006 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)C1CC(O)C2(C)C3=C(CCC12C)C=C1C=CC(=O)OC(C)(C)C1CC3

InChI Identifier

InChI=1S/C24H32O4/c1-14(25)19-13-20(26)24(5)18-8-7-17-15(6-9-21(27)28-22(17,2)3)12-16(18)10-11-23(19,24)4/h6,9,12,17,19-20,26H,7-8,10-11,13H2,1-5H3

InChI Key

CFKGOPCMHMUILV-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
Tomophagus cattienensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Enoate esters

Alternative Parents

Substituents

Enoate ester
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

162883242

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-6-one (NP0237397)

MOL for NP0237397 (16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-6-one)

3D MOL for NP0237397 (16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-6-one)

3D SDF for NP0237397 (16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-6-one)

3D-SDF for NP0237397 (16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-6-one)

PDB for NP0237397 (16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-6-one)

3D PDB for NP0237397 (16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-6-one)

SMILES for NP0237397 (16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-6-one)

INCHI for NP0237397 (16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-6-one)

Structure for NP0237397 (16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-6-one)

3D Structure for NP0237397 (16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-6-one)