NP-MRD: Showing NP-Card for Cochlearin I (NP0017784)

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Record Information

Version

2.0

Created at

2021-01-06 02:26:35 UTC

Updated at

2021-07-15 17:26:26 UTC

NP-MRD ID

NP0017784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cochlearin I

Provided By

NPAtlas

Description

Methyl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Cochlearin I is found in Ganoderma. Based on a literature review very few articles have been published on methyl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104273D          

 55 55  0  0  0  0            999 V2000
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   -1.2254    2.6177    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    1.7963    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    2.0315    1.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    0.8491   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    0.0124   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377   -0.0562    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    0.6849    1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -0.9840   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242104273D          

 55 55  0  0  0  0            999 V2000
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   -0.9563    0.1381   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -0.7041    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    0.9977    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -0.4372   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    2.5813    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    1.2903    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    2.4807    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    1.8269   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    0.1123   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005   -0.5400    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    1.2234    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    1.2002   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383   -2.9366    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -2.2781   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791   -1.8168    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1548   -0.3388   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730   -0.3836   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -1.9563   -1.0683 H   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 15  9  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  6 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(O[H])C(=C1[H])C(=O)C(\[H])=C(/C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-15(2)7-5-8-16(3)9-6-10-17(22(26)27-4)13-21(25)19-14-18(23)11-12-20(19)24/h7,9,11-14,23-24H,5-6,8,10H2,1-4H3/b16-9+,17-13-

> <INCHI_KEY>
MRFSMIRSXXECOJ-UTFQDXCBSA-N

> <FORMULA>
C22H28O5

> <MOLECULAR_WEIGHT>
372.461

> <EXACT_MASS>
372.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.02006658012694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
5.850400503000001

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.646311429491695

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.630377557589606

> <JCHEM_PKA_STRONGEST_BASIC>
-5.922697469209791

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
109.11730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
   -1.2674    3.5744    2.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    2.6177    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    1.7963    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    2.0315    1.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    0.8491   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    0.0124   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377   -0.0562    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    0.6849    1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -0.9840   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   -0.9378    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7690   -1.7666   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0140   -1.7323    0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5837   -2.6608   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895   -2.7390   -1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506   -1.8828   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.9933   -2.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    0.7752   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860    0.3339    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.2291   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.9632   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    1.8838    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    0.8637   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.4157    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971    0.2984   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274   -0.8553   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   -2.0397    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893   -0.9214   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    4.5226    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    3.9052    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    3.1920    3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -0.6334   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136   -0.2512    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1024   -2.3559    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3837   -3.3302   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2544   -3.4470   -2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -2.6402   -2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    1.8186   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    0.1381   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -0.7041    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    0.9977    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -0.4372   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    2.5813    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    1.2903    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    2.4807    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    1.8269   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    0.1123   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005   -0.5400    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    1.2234    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    1.2002   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383   -2.9366    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -2.2781   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791   -1.8168    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1548   -0.3388   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730   -0.3836   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -1.9563   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 15  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.267   3.574   2.310  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.225   2.618   1.298  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.352   1.796   1.047  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.294   2.031   1.791  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.187   0.849  -0.027  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.125   0.012  -0.441  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.438  -0.056   0.132  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.784   0.685   1.077  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.499  -0.984  -0.317  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.740  -0.938   0.341  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.769  -1.767  -0.021  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.014  -1.732   0.626  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.584  -2.661  -1.047  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.389  -2.739  -1.715  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.351  -1.883  -1.330  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.164  -1.993  -2.027  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.881   0.775  -0.791  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.186   0.334   0.172  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.518   0.229  -0.503  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.535   0.963  -0.086  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.358   1.884   1.042  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.860   0.864  -0.752  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.858   0.416   0.306  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.197   0.298  -0.297  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.827  -0.855  -0.292  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.208  -2.040   0.314  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.189  -0.921  -0.919  0.00  0.00           C+0
HETATM   28  H   UNK     0      -0.737   4.523   2.021  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.331   3.905   2.489  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.889   3.192   3.272  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.807  -0.633  -1.269  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.914  -0.251   1.144  0.00  0.00           H+0
HETATM   33  H   UNK     0      -9.102  -2.356   1.433  0.00  0.00           H+0
HETATM   34  H   UNK     0      -8.384  -3.330  -1.355  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.254  -3.447  -2.522  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.014  -2.640  -2.778  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.583   1.819  -1.096  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.956   0.138  -1.661  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.125  -0.704   0.495  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.229   0.998   1.040  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.685  -0.437  -1.336  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.503   2.581   0.864  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.113   1.290   1.946  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.253   2.481   1.265  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.157   1.827  -1.206  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.833   0.112  -1.569  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.500  -0.540   0.722  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.851   1.223   1.095  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.632   1.200  -0.741  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.838  -2.937   0.268  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.206  -2.278  -0.080  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.079  -1.817   1.412  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.155  -0.339  -1.866  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.873  -0.384  -0.239  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.516  -1.956  -1.068  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   17                                                  
CONECT    6    5    7   31                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   33                                                       
CONECT   13   11   14   34                                                  
CONECT   14   13   15   35                                                  
CONECT   15   14   16    9                                                  
CONECT   16   15   36                                                       
CONECT   17    5   18   37   38                                             
CONECT   18   17   19   39   40                                             
CONECT   19   18   20   41                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   42   43   44                                             
CONECT   22   20   23   45   46                                             
CONECT   23   22   24   47   48                                             
CONECT   24   23   25   49                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   50   51   52                                             
CONECT   27   25   53   54   55                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    6                                                            
CONECT   32   10                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
CONECT   55   27                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

RDKit          3D

55 55  0  0  0  0  0  0  0  0999 V2000
   -1.2674    3.5744    2.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    2.6177    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    1.7963    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    2.0315    1.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    0.8491   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    0.0124   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377   -0.0562    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    0.6849    1.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -0.9840   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   -0.9378    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7690   -1.7666   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0140   -1.7323    0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5837   -2.6608   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3895   -2.7390   -1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506   -1.8828   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.9933   -2.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5345    0.9632   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    1.8838    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    0.8637   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.4157    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971    0.2984   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274   -0.8553   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   -2.0397    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893   -0.9214   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    4.5226    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    3.9052    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    3.1920    3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -0.6334   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136   -0.2512    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1024   -2.3559    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3837   -3.3302   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2544   -3.4470   -2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -2.6402   -2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    1.8186   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    0.1381   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -0.7041    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    0.9977    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -0.4372   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    2.5813    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    1.2903    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    2.4807    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    1.8269   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    0.1123   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005   -0.5400    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    1.2234    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    1.2002   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383   -2.9366    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -2.2781   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791   -1.8168    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1548   -0.3388   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730   -0.3836   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -1.9563   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 15  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoic acid	Generator

Chemical Formula

C₂₂H₂₈O₅

Average Mass

372.4610 Da

Monoisotopic Mass

372.19367 Da

IUPAC Name

methyl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate

Traditional Name

methyl (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(\CC\C=C(/C)CCC=C(C)C)=C/C(=O)C1=C(O)C=CC(O)=C1

InChI Identifier

InChI=1S/C22H28O5/c1-15(2)7-5-8-16(3)9-6-10-17(22(26)27-4)13-21(25)19-14-18(23)11-12-20(19)24/h7,9,11-14,23-24H,5-6,8,10H2,1-4H3/b16-9+,17-13-

InChI Key

MRFSMIRSXXECOJ-UTFQDXCBSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	NPAtlas	29540310

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Prenylbenzoquinol
Aryl ketone
Hydroquinone
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Enone
Acryloyl-group
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.15	ALOGPS
logP	5.85	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.63	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	109.12 m³·mol⁻¹	ChemAxon
Polarizability	43.02 Å³	ChemAxon
Number of Rings	1	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

NPAtlas ID

NPA028164

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

146684358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cochlearin I (NP0017784)

MOL for NP0017784 (Cochlearin I)

3D MOL for NP0017784 (Cochlearin I)

3D SDF for NP0017784 (Cochlearin I)

3D-SDF for NP0017784 (Cochlearin I)

PDB for NP0017784 (Cochlearin I)

3D PDB for NP0017784 (Cochlearin I)

SMILES for NP0017784 (Cochlearin I)

INCHI for NP0017784 (Cochlearin I)

Structure for NP0017784 (Cochlearin I)

3D Structure for NP0017784 (Cochlearin I)