NP-MRD: Showing NP-Card for 1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate (NP0263478)

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Record Information

Version

2.0

Created at

2022-09-08 06:40:12 UTC

Updated at

2022-09-08 06:40:12 UTC

NP-MRD ID

NP0263478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate

Description

Ecklonoquinone A belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate is found in Plectranthus ecklonii. Based on a literature review very few articles have been published on Ecklonoquinone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208402D          

 31 33  0  0  0  0            999 V2000
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    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
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
   -3.9422   -3.6170    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -2.4082    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319   -1.6379    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -2.3079    0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919   -1.5632   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -2.3882   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -3.8645    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -1.7791   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6926    0.1944   -1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    0.3072   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -0.2991    0.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    0.9597   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    0.2054    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379    1.0141    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236   -0.9944    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    0.3238   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    1.6337   -1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    2.7237   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    1.8793   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -0.2901   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    0.3887   -0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -0.2978   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656    0.3274   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    1.7890   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    2.5878   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131    2.1587    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -0.4306    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4929    0.1532    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228   -1.7453    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307   -2.3776    0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -3.3960    2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   -3.8840    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374   -4.4567    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -4.1014    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -4.2801    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -4.3768   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -2.4219   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256    1.9668    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    1.1042   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469   -0.2288    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    1.4176    2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079    1.8084    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946    0.3381    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196   -1.1934    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549   -1.8272    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2106   -0.5988   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    1.7523   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    3.3538   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    2.1673    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    3.3602   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    2.1102   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    1.1467   -3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    2.8584   -3.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221    2.0755   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440    2.6837    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    2.1809   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912    3.6399   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861    1.9675    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    3.2000    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    1.4670    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 16  1  0
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 17 18  1  0
 18 19  1  0
 18 20  1  0
 17  9  1  0
 21  5  1  0
 23  3  1  0
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 16 45  1  0
 16 46  1  0
 16 47  1  0
 13 39  1  0
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  8 38  1  0
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  1 32  1  0
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 18 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
M  END


  Mrv1652309082208402D          

 31 33  0  0  0  0            999 V2000
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    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
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0263478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1=CC(C)=C2OC3=C(C)C(=O)C(=O)C(C(C)C)=C3OC2=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O6/c1-11(2)9-17(26)29-16-10-14(7)22-24(18(16)12(3)4)31-25-19(13(5)6)21(28)20(27)15(8)23(25)30-22/h10-13H,9H2,1-8H3

> <INCHI_KEY>
DYXFEZMRXHLGBM-UHFFFAOYSA-N

> <FORMULA>
C25H30O6

> <MOLECULAR_WEIGHT>
426.509

> <EXACT_MASS>
426.204238686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.3626096239781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dimethyl-7,8-dioxo-1,9-bis(propan-2-yl)-7,8-dihydrooxanthren-2-yl 3-methylbutanoate

> <JCHEM_LOGP>
6.021094838000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.080281305984638

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
119.43009999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001  10.010   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.668  14.630   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17    5   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22    3   24                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    2   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₆

Average Mass

426.5090 Da

Monoisotopic Mass

426.20424 Da

IUPAC Name

4,6-dimethyl-7,8-dioxo-1,9-bis(propan-2-yl)-7,8-dihydrooxanthren-2-yl 3-methylbutanoate

Traditional Name

1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1=CC(C)=C2OC3=C(C)C(=O)C(=O)C(C(C)C)=C3OC2=C1C(C)C

InChI Identifier

InChI=1S/C25H30O6/c1-11(2)9-17(26)29-16-10-14(7)22-24(18(16)12(3)4)31-25-19(13(5)6)21(28)20(27)15(8)23(25)30-22/h10-13H,9H2,1-8H3

InChI Key

DYXFEZMRXHLGBM-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
Plectranthus ecklonii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Cumene
Fatty acid ester
Fatty acyl
Heteroaromatic compound
Cyclic ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.02	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.43 m³·mol⁻¹	ChemAxon
Polarizability	47.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

10186990

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21576878

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-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate (NP0263478)

MOL for NP0263478 (1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate)

3D MOL for NP0263478 (1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate)

3D SDF for NP0263478 (1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate)

3D-SDF for NP0263478 (1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate)

PDB for NP0263478 (1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate)

3D PDB for NP0263478 (1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate)

SMILES for NP0263478 (1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate)

INCHI for NP0263478 (1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate)

Structure for NP0263478 (1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate)

3D Structure for NP0263478 (1,9-diisopropyl-4,6-dimethyl-7,8-dioxooxanthren-2-yl 3-methylbutanoate)