NP-MRD: Showing NP-Card for methoxyconidiol (NP0028522)

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Record Information

Version

2.0

Created at

2021-06-19 20:23:25 UTC

Updated at

2021-06-29 23:55:21 UTC

NP-MRD ID

NP0028522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methoxyconidiol

Provided By

JEOL Database JEOL Logo

Description

methoxyconidiol is found in Aplidium aff. densum and Aplidium aff.densum. methoxyconidiol was first documented in 2005 (PMID: 16180826). Based on a literature review a small amount of articles have been published on methoxyconidiol (PMID: 33094389) (PMID: 17448456).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122233D          

 44 45  0  0  0  0            999 V2000
    2.2172   -3.7921    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -3.1675    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -2.5739    0.8647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6684   -3.6509    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -1.4403    1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -2.0909   -0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0166   -1.2534    0.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0098   -1.1104   -1.0929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3689   -0.8845   -2.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -0.4983   -3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -1.0207   -2.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9090   -0.2861   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    1.0202   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    2.0802   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    3.3176   -0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    1.8814   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    0.5976   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.4689   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -1.6980   -1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -3.0904    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -4.6726    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3750    2.7003   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    0.4185   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 14  2  0  0  0  0
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  4 24  1  0  0  0  0
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  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
    2.2172   -3.7921    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -3.1675    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -2.5739    0.8647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6684   -3.6509    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -1.4403    1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -2.0909   -0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0166   -1.2534    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -1.1104   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -0.8845   -2.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -0.4983   -3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -1.0207   -2.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -1.4327   -1.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9090   -0.2861   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    1.0202   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    2.0802   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    3.3176   -0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    1.8814   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3018   -0.4689   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -1.6980   -1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6260   -3.2817    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1957   -0.7375    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5493   -1.7033    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077   -0.2569    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -0.2840   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -2.0210   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -1.2745   -3.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  6
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  1 23  1  0
M  END


  Mrv1652306192122233D          

 44 45  0  0  0  0            999 V2000
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    1.2893   -3.1675    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -2.5739    0.8647 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7861   -2.0909   -0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2513    0.4185   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(O[H])C([H])=C1[H])[C@]1([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-11-5-7-15(17(2,3)20-4)13(9-11)14-10-12(18)6-8-16(14)19/h6,8-10,13,15,18-19H,5,7H2,1-4H3/t13-,15-/m0/s1

> <INCHI_KEY>
YVRSQIWWSKXPTR-ZFWWWQNUSA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.376

> <EXACT_MASS>
276.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.35889747533489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,6S)-6-(2-methoxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.6311164370000006

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.396072882121816

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.508937968865302

> <JCHEM_PKA_STRONGEST_BASIC>
-4.142654803962388

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
81.8185

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,6S)-6-(2-methoxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
    2.2172   -3.7921    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -3.1675    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -2.5739    0.8647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6684   -3.6509    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -1.4403    1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -2.0909   -0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0166   -1.2534    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -1.1104   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -0.8845   -2.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -0.4983   -3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -1.0207   -2.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -1.4327   -1.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9090   -0.2861   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    1.0202   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    2.0802   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    3.3176   -0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    1.8814   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    0.5976   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.4689   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -1.6980   -1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -3.0904    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -4.6726    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -4.1316    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -3.2817    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -3.9965    2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -4.5339    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793   -1.8350    2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -0.7375    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.8869    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -3.0244   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -1.7033    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077   -0.2569    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -0.2840   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -2.0210   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -1.2745   -3.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049    0.4429   -3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -0.3630   -4.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -0.8368   -3.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -2.2352   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    1.2324   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    3.9557   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    2.7003   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    0.4185   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -2.3512   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0
 19 18  1  0
 18 17  2  0
 17 15  1  0
 12 11  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  2  0
 12 13  1  0
 19 20  1  0
  9 10  1  0
 14 13  1  0
  6  3  1  0
 15 16  1  0
  3  2  1  6
 12  6  1  0
  3  4  1  0
  3  5  1  0
 13 19  2  0
  2  1  1  0
 17 42  1  0
 14 40  1  0
 18 43  1  0
 20 44  1  0
 16 41  1  0
 12 39  1  6
  6 30  1  6
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 11 38  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  5 29  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.217  -3.792   1.155  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.289  -3.167   0.271  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.110  -2.574   0.865  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.668  -3.651   1.658  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.486  -1.440   1.834  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.786  -2.091  -0.337  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.017  -1.253   0.067  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.010  -1.110  -1.093  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.369  -0.885  -2.437  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.299  -0.498  -3.551  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.045  -1.021  -2.632  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.050  -1.433  -1.554  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.909  -0.286  -1.249  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.430   1.020  -1.032  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.309   2.080  -0.814  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.771   3.318  -0.612  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.683   1.881  -0.812  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.180   0.598  -1.019  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.302  -0.469  -1.220  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.883  -1.698  -1.361  0.00  0.00           O+0
HETATM   21  H   UNK     0       2.595  -3.090   1.902  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.781  -4.673   1.632  0.00  0.00           H+0
HETATM   23  H   UNK     0       3.068  -4.132   0.557  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.626  -3.282   2.034  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.104  -3.997   2.531  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.854  -4.534   1.036  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.979  -1.835   2.730  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.196  -0.738   1.395  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.390  -0.887   2.184  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.196  -3.024  -0.760  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.549  -1.703   0.911  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.708  -0.257   0.401  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.693  -0.284  -0.863  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.619  -2.021  -1.154  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.056  -1.274  -3.699  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.805   0.443  -3.314  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.771  -0.363  -4.501  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.619  -0.837  -3.617  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.526  -2.235  -2.035  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.636   1.232  -1.052  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.497   3.956  -0.515  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.375   2.700  -0.649  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.251   0.419  -1.013  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.272  -2.351  -0.959  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    3    1                                                       
CONECT    3    6    2    4    5                                             
CONECT    4    3   24   25   26                                             
CONECT    5    3   27   28   29                                             
CONECT    6    7    3   12   30                                             
CONECT    7    6    8   31   32                                             
CONECT    8    7    9   33   34                                             
CONECT    9    8   11   10                                                  
CONECT   10    9   35   36   37                                             
CONECT   11   12    9   38                                                  
CONECT   12   11   13    6   39                                             
CONECT   13   12   14   19                                                  
CONECT   14   15   13   40                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   41                                                       
CONECT   17   18   15   42                                                  
CONECT   18   19   17   43                                                  
CONECT   19   18   20   13                                                  
CONECT   20   19   44                                                       
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

RDKit          3D

44 45  0  0  0  0  0  0  0  0999 V2000
    2.2172   -3.7921    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -3.1675    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -2.5739    0.8647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6684   -3.6509    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -1.4403    1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -2.0909   -0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0166   -1.2534    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -1.1104   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -0.8845   -2.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -0.4983   -3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -1.0207   -2.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -1.4327   -1.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9090   -0.2861   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    1.0202   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    2.0802   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    3.3176   -0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    1.8814   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    0.5976   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.4689   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -1.6980   -1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -3.0904    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -4.6726    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -4.1316    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -3.2817    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -3.9965    2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -4.5339    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793   -1.8350    2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -0.7375    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.8869    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -3.0244   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -1.7033    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077   -0.2569    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -0.2840   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -2.0210   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -1.2745   -3.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049    0.4429   -3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -0.3630   -4.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -0.8368   -3.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -2.2352   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    1.2324   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    3.9557   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    2.7003   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    0.4185   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -2.3512   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0
 19 18  1  0
 18 17  2  0
 17 15  1  0
 12 11  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  2  0
 12 13  1  0
 19 20  1  0
  9 10  1  0
 14 13  1  0
  6  3  1  0
 15 16  1  0
  3  2  1  6
 12  6  1  0
  3  4  1  0
  3  5  1  0
 13 19  2  0
  2  1  1  0
 17 42  1  0
 14 40  1  0
 18 43  1  0
 20 44  1  0
 16 41  1  0
 12 39  1  6
  6 30  1  6
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 11 38  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  5 29  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₃

Average Mass

276.3760 Da

Monoisotopic Mass

276.17254 Da

IUPAC Name

2-[(1R,6S)-6-(2-methoxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol

Traditional Name

2-[(1R,6S)-6-(2-methoxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C(O[H])C([H])=C1[H])[C@]1([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C17H24O3/c1-11-5-7-15(17(2,3)20-4)13(9-11)14-10-12(18)6-8-16(14)19/h6,8-10,13,15,18-19H,5,7H2,1-4H3/t13-,15-/m0/s1

InChI Key

YVRSQIWWSKXPTR-ZFWWWQNUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aplidium aff. densum	JEOL database	Simon-Levert, A., et al, J. Nat. Prod. 68, 1412 (2005)
Aplidium aff.densum	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	3.81	ALOGPS
logP	3.63	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.82 m³·mol⁻¹	ChemAxon
Polarizability	31.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

9703984

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11529200

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Levert A, Foulon V, Fauchon M, Tapissier-Bontemps N, Banaigs B, Hellio C: Antifouling Activity of Meroterpenes Isolated from the Ascidian Aplidium aff. densum. Mar Biotechnol (NY). 2021 Feb;23(1):51-61. doi: 10.1007/s10126-020-10000-9. Epub 2020 Oct 22. [PubMed:33094389 ]
Simon-Levert A, Aze A, Bontemps-Subielos N, Banaigs B, Geneviere AM: Antimitotic activity of methoxyconidiol, a meroterpene isolated from an ascidian. Chem Biol Interact. 2007 Jun 30;168(2):106-16. doi: 10.1016/j.cbi.2007.03.004. Epub 2007 Mar 12. [PubMed:17448456 ]
Simon-Levert A, Arrault A, Bontemps-Subielos N, Canal C, Banaigs B: Meroterpenes from the ascidian Aplidium aff. densum. J Nat Prod. 2005 Sep;68(9):1412-5. doi: 10.1021/np050110p. [PubMed:16180826 ]
Simon-Levert, A., et al. (2005). Simon-Levert, A., et al, J. Nat. Prod. 68, 1412 (2005). J. Nat. Prod..

Showing NP-Card for methoxyconidiol (NP0028522)

MOL for NP0028522 (methoxyconidiol)

3D MOL for NP0028522 (methoxyconidiol)

3D SDF for NP0028522 (methoxyconidiol)

3D-SDF for NP0028522 (methoxyconidiol)

PDB for NP0028522 (methoxyconidiol)

3D PDB for NP0028522 (methoxyconidiol)

SMILES for NP0028522 (methoxyconidiol)

INCHI for NP0028522 (methoxyconidiol)

Structure for NP0028522 (methoxyconidiol)

3D Structure for NP0028522 (methoxyconidiol)