NP-MRD: Showing NP-Card for 6-{3a,6,6,9a,11a-pentamethyl-4,7-dioxo-1h,2h,3h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxy-2-methylheptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate (NP0226072)

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Record Information

Version

2.0

Created at

2022-09-06 04:59:45 UTC

Updated at

2022-09-06 04:59:45 UTC

NP-MRD ID

NP0226072

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{3a,6,6,9a,11a-pentamethyl-4,7-dioxo-1h,2h,3h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxy-2-methylheptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate

Description

2,3-Dihydroxy-2-methyl-6-{2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}heptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6-{3a,6,6,9a,11a-pentamethyl-4,7-dioxo-1h,2h,3h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxy-2-methylheptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate is found in Ganoderma leucocontextum. Based on a literature review very few articles have been published on 2,3-dihydroxy-2-methyl-6-{2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}heptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062206592D          

 59 63  0  0  0  0            999 V2000
   13.0046   -8.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4983   -7.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810   -7.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8091   -6.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3028   -6.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6137   -5.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1073   -4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -5.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4182   -4.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119   -3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0946   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5883   -2.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992   -2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5209   -0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8318    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3255    0.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1554   -0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3509   -1.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7710   -3.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601   -3.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897   -2.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
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 47 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 41 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END

     RDKit          3D

133137  0  0  0  0  0  0  0  0999 V2000
   13.3706   -2.3072   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6365   -3.2193   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4848   -2.8633    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8212   -1.5357    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5124   -1.8906   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887   -0.7285   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2932    0.2380   -1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4560   -0.5076   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244   -1.3438    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610   -0.5629    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205    0.3997    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    1.6325    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    2.7559    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    3.7091    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624    4.8620    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532    5.7264   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.8734    0.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    5.4358   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    4.2722   -2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    3.4137   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    2.2381   -1.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9214    0.5077   -0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135   -1.5100    0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5820    1.4580   -1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373    0.2945   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0159    1.0297    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197    1.3034    1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7660    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -0.4042   -0.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.3515   -2.7747   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7475   -2.1188   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5863   -5.0226    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6393   -0.9915    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4967   -0.9688   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8561   -2.4382   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9541   -2.6479   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2004    0.6921   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1072    1.9295    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    2.5651    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062206592D          

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M  END
> <DATABASE_ID>
NP0226072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(O)C(C)(O)COC(=O)C(CCC=C(C)CCC=C(C)C)=CCC1=CC(O)=CC=C1O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C51H74O8/c1-32(2)13-11-14-33(3)15-12-16-35(18-19-36-29-37(52)20-21-40(36)53)46(57)59-31-51(10,58)44(56)22-17-34(4)38-23-28-50(9)45-39(24-27-49(38,50)8)48(7)26-25-43(55)47(5,6)42(48)30-41(45)54/h13,15,18,20-21,29,34,38,42,44,52-53,56,58H,11-12,14,16-17,19,22-28,30-31H2,1-10H3

> <INCHI_KEY>
MWKCVDOKQBMXSE-UHFFFAOYSA-N

> <FORMULA>
C51H74O8

> <MOLECULAR_WEIGHT>
815.145

> <EXACT_MASS>
814.538369343

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
96.15768406287006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxy-2-methyl-6-{2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}heptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate

> <JCHEM_LOGP>
10.919175867000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.410152704127292

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.533158280724807

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2626753384489495

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
238.39970000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-2-methyl-6-{2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}heptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate

> <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      24.275 -15.649   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.330 -14.433   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.805 -14.643   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.910 -13.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.965 -11.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.546 -10.364   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.600  -9.148   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.075  -9.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.181  -7.722   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.235  -6.506   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.710  -6.717   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.765  -5.501   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.345  -4.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.871  -3.864   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.451  -2.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.506  -1.221   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.086   0.205   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.141   1.421   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      23.612   0.416   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.557  -0.800   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.976  -2.226   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      24.922  -3.442   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.239  -5.711   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.659  -7.138   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.294  -4.496   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.769  -4.706   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.039  -2.545   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.608  -4.436   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.458  -0.848   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21                                                            
CONECT   23   12   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   45                                             
CONECT   40   39                                                            
CONECT   41   39   42   58                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   36   39   46                                             
CONECT   46   45                                                            
CONECT   47   42   48   49   56                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53   47   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   41   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Value	Source
2,3-Dihydroxy-2-methyl-6-{2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl}heptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoic acid	Generator

Chemical Formula

C₅₁H₇₄O₈

Average Mass

815.1450 Da

Monoisotopic Mass

814.53837 Da

IUPAC Name

2,3-dihydroxy-2-methyl-6-{2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}heptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate

Traditional Name

2,3-dihydroxy-2-methyl-6-{2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}heptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate

CAS Registry Number

Not Available

SMILES

CC(CCC(O)C(C)(O)COC(=O)C(CCC=C(C)CCC=C(C)C)=CCC1=CC(O)=CC=C1O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C51H74O8/c1-32(2)13-11-14-33(3)15-12-16-35(18-19-36-29-37(52)20-21-40(36)53)46(57)59-31-51(10,58)44(56)22-17-34(4)38-23-28-50(9)45-39(24-27-49(38,50)8)48(7)26-25-43(55)47(5,6)42(48)30-41(45)54/h13,15,18,20-21,29,34,38,42,44,52-53,56,58H,11-12,14,16-17,19,22-28,30-31H2,1-10H3

InChI Key

MWKCVDOKQBMXSE-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
Ganoderma leucocontextum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
25-hydroxysteroid
24-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
7-oxosteroid
Oxosteroid
3-oxosteroid
Steroid
Prenylbenzoquinol
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	10.92	ChemAxon
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	238.4 m³·mol⁻¹	ChemAxon
Polarizability	96.16 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

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

163043924

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{3a,6,6,9a,11a-pentamethyl-4,7-dioxo-1h,2h,3h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxy-2-methylheptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate (NP0226072)

MOL for NP0226072 (6-{3a,6,6,9a,11a-pentamethyl-4,7-dioxo-1h,2h,3h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxy-2-methylheptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate)

3D MOL for NP0226072 (6-{3a,6,6,9a,11a-pentamethyl-4,7-dioxo-1h,2h,3h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxy-2-methylheptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate)

3D SDF for NP0226072 (6-{3a,6,6,9a,11a-pentamethyl-4,7-dioxo-1h,2h,3h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxy-2-methylheptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate)

3D-SDF for NP0226072 (6-{3a,6,6,9a,11a-pentamethyl-4,7-dioxo-1h,2h,3h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxy-2-methylheptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate)

PDB for NP0226072 (6-{3a,6,6,9a,11a-pentamethyl-4,7-dioxo-1h,2h,3h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxy-2-methylheptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate)

3D PDB for NP0226072 (6-{3a,6,6,9a,11a-pentamethyl-4,7-dioxo-1h,2h,3h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxy-2-methylheptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate)

SMILES for NP0226072 (6-{3a,6,6,9a,11a-pentamethyl-4,7-dioxo-1h,2h,3h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxy-2-methylheptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate)

INCHI for NP0226072 (6-{3a,6,6,9a,11a-pentamethyl-4,7-dioxo-1h,2h,3h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxy-2-methylheptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate)

Structure for NP0226072 (6-{3a,6,6,9a,11a-pentamethyl-4,7-dioxo-1h,2h,3h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxy-2-methylheptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate)

3D Structure for NP0226072 (6-{3a,6,6,9a,11a-pentamethyl-4,7-dioxo-1h,2h,3h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,3-dihydroxy-2-methylheptyl 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate)