NP-MRD: Showing NP-Card for 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate (NP0160708)

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Record Information

Version

2.0

Created at

2022-09-02 18:43:08 UTC

Updated at

2022-09-02 18:43:08 UTC

NP-MRD ID

NP0160708

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate

Description

Rhinacanthin C belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate is found in Rhinacanthus nasutus. Based on a literature review very few articles have been published on Rhinacanthin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220432D          

 30 31  0  0  0  0            999 V2000
   -5.7158    3.3000    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
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    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    0.4125    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
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 O   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
    2.8579    0.0000    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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
 10 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
   -5.0389    2.0519   -1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    0.8229   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    0.5673    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744    1.5115    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665   -0.6512    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -1.5493    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -2.7051    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -3.0617    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -4.3038    2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -2.3765    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -2.8682    1.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -1.2523   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -0.7093   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815    0.5512   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    1.5421   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.0466   -2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007    0.9159   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    1.2150   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    0.3361   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -0.8168   -1.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571    0.4594    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627   -0.5129    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437   -0.3312    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.7691    1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    1.6990    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    1.5680    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    2.5772    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    3.5911    1.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    2.3841    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    3.2665    0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806    1.9294   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    2.9513   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250    2.2932   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500    0.1158   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316    2.2276    0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9865    2.0027    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3698    0.8679    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -0.4089    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -1.2551    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -1.9872   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -0.9926   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586   -3.3568    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -4.0839    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -4.5121    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -5.1399    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -1.4837   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -0.4749    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    1.7123    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    1.2219   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    2.5173   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.2578   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394   -1.0191   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    0.5899   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    0.1142   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    1.8280   -2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -1.7231   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -1.3756   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620   -1.0560    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1110    0.9084    2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    2.5945    2.3758 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
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 17 18  1  0
 18 19  2  0
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 22 23  1  0
 23 24  2  0
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 25 26  2  0
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 29 30  2  0
 29 18  1  0
 26 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 13 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
M  END


  Mrv1652309022220432D          

 30 31  0  0  0  0            999 V2000
   -5.7158    3.3000    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
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    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    0.4125    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
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 O   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
    2.8579    0.0000    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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
 10 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0160708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)CCC=C(C)C(=O)OCC(C)(C)CC1=C(O)C2=CC=CC=C2C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O5/c1-6-16(2)10-9-11-17(3)24(29)30-15-25(4,5)14-20-21(26)18-12-7-8-13-19(18)22(27)23(20)28/h6-8,11-13,26H,9-10,14-15H2,1-5H3

> <INCHI_KEY>
CEPGYONTKGWENW-UHFFFAOYSA-N

> <FORMULA>
C25H30O5

> <MOLECULAR_WEIGHT>
410.51

> <EXACT_MASS>
410.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.52565918400589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1-hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
5.916386650333334

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6184429202986745

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8411577053769035

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
120.04719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.564  -2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   18   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Value	Source
3-(1-Hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoic acid	HMDB

Chemical Formula

C₂₅H₃₀O₅

Average Mass

410.5100 Da

Monoisotopic Mass

410.20932 Da

IUPAC Name

3-(1-hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate

Traditional Name

3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate

CAS Registry Number

Not Available

SMILES

CC=C(C)CCC=C(C)C(=O)OCC(C)(C)CC1=C(O)C2=CC=CC=C2C(=O)C1=O

InChI Identifier

InChI=1S/C25H30O5/c1-6-16(2)10-9-11-17(3)24(29)30-15-25(4,5)14-20-21(26)18-12-7-8-13-19(18)22(27)23(20)28/h6-8,11-13,26H,9-10,14-15H2,1-5H3

InChI Key

CEPGYONTKGWENW-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
Rhinacanthus nasutus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
1-naphthol
Aromatic monoterpenoid
Bicyclic monoterpenoid
Monoterpenoid
Quinone
Aryl ketone
Fatty acid ester
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Cyclic ketone
Carboxylic acid ester
Ketone
Enol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.68	ALOGPS
logP	5.92	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	5.62	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	120.05 m³·mol⁻¹	ChemAxon
Polarizability	44.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257196

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041095

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

464916

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate (NP0160708)

MOL for NP0160708 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate)

3D MOL for NP0160708 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate)

3D SDF for NP0160708 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate)

3D-SDF for NP0160708 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate)

PDB for NP0160708 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate)

3D PDB for NP0160708 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate)

SMILES for NP0160708 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate)

INCHI for NP0160708 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate)

Structure for NP0160708 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate)

3D Structure for NP0160708 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 2,6-dimethylocta-2,6-dienoate)