NP-MRD: Showing NP-Card for cespihypotin K (NP0025138)

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Record Information

Version

2.0

Created at

2021-06-19 17:20:00 UTC

Updated at

2021-06-29 23:49:52 UTC

NP-MRD ID

NP0025138

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cespihypotin K

Provided By

JEOL Database JEOL Logo

Description

Cespihypotin K belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). cespihypotin K is found in Cespitularia hypotentaculata. cespihypotin K was first documented in 2007 (Shen, Y.-E., et al.). Based on a literature review very few articles have been published on Cespihypotin K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119203D          

 54 56  0  0  0  0            999 V2000
    1.3461    2.9602    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    2.0678    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    0.8898   -0.5807 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2125    0.5426   -0.8732 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5079   -0.9411   -1.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9706   -1.3128   -2.6396 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4889   -1.6554   -2.6608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0882   -2.2738   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -2.6904   -1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -2.4154   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -3.0358    1.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4248   -4.3708    0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0232   -1.6101    3.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -0.5138    3.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7215    0.9254    1.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
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  5 20  1  0  0  0  0
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  2  1  2  3  0  0  0
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M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119203D          

 54 56  0  0  0  0            999 V2000
    1.3461    2.9602    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    2.0678    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    0.8898   -0.5807 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9706   -1.3128   -2.6396 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4889   -1.6554   -2.6608 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8632   -1.8881    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.8576    4.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -1.7438    3.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -2.5513    4.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    1.0277    3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    0.2076    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    1.1985    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    2.9737    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    2.5809   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -4.0834    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -3.1399   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -3.7935   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -2.3265    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -0.7349    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -1.1238    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 14  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5 20  1  0  0  0  0
 20 10  1  0  0  0  0
  2  1  2  3  0  0  0
 20 21  1  6  0  0  0
 14 13  1  0  0  0  0
 20 22  1  0  0  0  0
  8 10  2  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  1  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  5  4  1  0  0  0  0
  3  4  1  0  0  0  0
  2 19  1  0  0  0  0
 11 12  1  0  0  0  0
 19 18  1  0  0  0  0
  5 29  1  6  0  0  0
 14 16  1  0  0  0  0
 17 16  1  0  0  0  0
 11 37  1  1  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 17 44  1  1  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
 12 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]3([H])O[C@@]3(C([H])([H])[H])C1([H])[H])C2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-13-6-9-15-10-8-14(2)18(19(15,3)4)16(21)12-20(5)17(22-20)11-7-13/h15-17,21H,1,6-12H2,2-5H3/t15-,16-,17-,20+/m1/s1

> <INCHI_KEY>
MIWIEPRKDYJOAK-VIPLHTEESA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.474

> <EXACT_MASS>
304.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
35.62083240731077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,6R,12R)-4,15,16,16-tetramethyl-9-methylidene-5-oxatricyclo[10.3.1.0^{4,6}]hexadec-1(15)-en-2-ol

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
3.9309792606666667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.496117764220998

> <JCHEM_PKA_STRONGEST_BASIC>
-3.019198089929734

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
91.22079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,6R,12R)-4,15,16,16-tetramethyl-9-methylidene-5-oxatricyclo[10.3.1.0^{4,6}]hexadec-1(15)-en-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.3461    2.9602    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    2.0678    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    0.8898   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.5426   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.9411   -1.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9706   -1.3128   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -1.6554   -2.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882   -2.2738   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -2.6904   -1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -2.4154   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -3.0358    1.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4248   -4.3708    0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868   -2.2852    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -1.1960    2.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0232   -1.6101    3.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -0.5138    3.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    0.3091    2.4273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7215    0.9254    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    2.2067    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168   -2.0285   -0.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9087   -3.3328   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.5242    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.7893    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    2.9137    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    0.0325   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.0409   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    0.7862   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    1.1958   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -0.9697   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -0.5113   -3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -2.1799   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -0.7452   -2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -2.3311   -3.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -1.8042   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -3.2591   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -3.3282   -2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -3.1972    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -4.7088    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -3.0241    2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -1.8881    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.8576    4.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -1.7438    3.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -2.5513    4.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    1.0277    3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    0.2076    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    1.1985    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    2.9737    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    2.5809   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -4.0834    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -3.1399   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -3.7935   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -2.3265    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -0.7349    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -1.1238    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 14  1  0
  7  6  1  0
  6  5  1  0
  5 20  1  0
 20 10  1  0
  2  1  2  3
 20 21  1  6
 14 13  1  0
 20 22  1  0
  8 10  2  0
  2  3  1  0
 17 18  1  0
 14 15  1  1
 10 11  1  0
 11 13  1  0
  9  8  1  0
  8  7  1  0
  5  4  1  0
  3  4  1  0
  2 19  1  0
 11 12  1  0
 19 18  1  0
  5 29  1  6
 14 16  1  0
 17 16  1  0
 11 37  1  1
 13 39  1  0
 13 40  1  0
 17 44  1  1
 19 47  1  0
 19 48  1  0
 18 45  1  0
 18 46  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
  4 27  1  0
  4 28  1  0
 12 38  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       1.346   2.960   0.753  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.439   2.068   0.320  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.749   0.890  -0.581  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.212   0.543  -0.873  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.508  -0.941  -1.256  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.971  -1.313  -2.640  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.489  -1.655  -2.661  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.088  -2.274  -1.403  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.528  -2.690  -1.620  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.609  -2.415  -0.241  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.002  -3.036   1.027  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.425  -4.371   0.709  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.187  -2.285   1.681  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.828  -1.196   2.677  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.023  -1.610   3.848  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.006  -0.514   3.146  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.077   0.309   2.427  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.722   0.925   1.217  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.022   2.207   0.725  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.117  -2.029  -0.182  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.909  -3.333  -0.470  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.600  -1.524   1.199  0.00  0.00           C+0
HETATM   23  H   UNK     0       1.062   3.789   1.395  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.393   2.914   0.475  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.303   0.033  -0.090  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.220   1.041  -1.528  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.838   0.786  -0.007  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.572   1.196  -1.679  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.605  -0.970  -1.352  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.173  -0.511  -3.361  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.530  -2.180  -3.014  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.081  -0.745  -2.884  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.315  -2.331  -3.508  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.151  -1.804  -1.780  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.966  -3.259  -0.800  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.603  -3.328  -2.507  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.771  -3.197   1.781  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.182  -4.709   0.029  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.795  -3.024   2.222  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.863  -1.888   0.920  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.005  -0.858   4.645  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.065  -1.744   3.556  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.339  -2.551   4.275  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.519   1.028   3.016  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.803   0.208   0.396  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.753   1.198   1.474  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.123   2.974   1.504  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.576   2.581  -0.147  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.740  -4.083   0.312  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.987  -3.140  -0.508  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.620  -3.793  -1.421  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.650  -2.326   1.942  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.955  -0.735   1.595  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.619  -1.124   1.135  0.00  0.00           H+0
CONECT    1    2   23   24                                                  
CONECT    2    1    3   19                                                  
CONECT    3    2    4   25   26                                             
CONECT    4    5    3   27   28                                             
CONECT    5    6   20    4   29                                             
CONECT    6    7    5   30   31                                             
CONECT    7    6    8   32   33                                             
CONECT    8   10    9    7                                                  
CONECT    9    8   34   35   36                                             
CONECT   10   20    8   11                                                  
CONECT   11   10   13   12   37                                             
CONECT   12   11   38                                                       
CONECT   13   14   11   39   40                                             
CONECT   14   17   13   15   16                                             
CONECT   15   14   41   42   43                                             
CONECT   16   14   17                                                       
CONECT   17   14   18   16   44                                             
CONECT   18   17   19   45   46                                             
CONECT   19    2   18   47   48                                             
CONECT   20    5   10   21   22                                             
CONECT   21   20   49   50   51                                             
CONECT   22   20   52   53   54                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

RDKit          3D

54 56  0  0  0  0  0  0  0  0999 V2000
    1.3461    2.9602    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    2.0678    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    0.8898   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.5426   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -0.9411   -1.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9706   -1.3128   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -1.6554   -2.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882   -2.2738   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -2.6904   -1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -2.4154   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -3.0358    1.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4248   -4.3708    0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868   -2.2852    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -1.1960    2.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0232   -1.6101    3.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -0.5138    3.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    0.3091    2.4273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7215    0.9254    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    2.2067    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168   -2.0285   -0.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9087   -3.3328   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.5242    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    3.7893    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    2.9137    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    0.0325   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.0409   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    0.7862   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    1.1958   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -0.9697   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -0.5113   -3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -2.1799   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -0.7452   -2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -2.3311   -3.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -1.8042   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -3.2591   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -3.3282   -2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -3.1972    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818   -4.7088    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -3.0241    2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -1.8881    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.8576    4.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -1.7438    3.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -2.5513    4.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    1.0277    3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    0.2076    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    1.1985    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    2.9737    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    2.5809   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -4.0834    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -3.1399   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -3.7935   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -2.3265    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -0.7349    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -1.1238    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 14  1  0
  7  6  1  0
  6  5  1  0
  5 20  1  0
 20 10  1  0
  2  1  2  3
 20 21  1  6
 14 13  1  0
 20 22  1  0
  8 10  2  0
  2  3  1  0
 17 18  1  0
 14 15  1  1
 10 11  1  0
 11 13  1  0
  9  8  1  0
  8  7  1  0
  5  4  1  0
  3  4  1  0
  2 19  1  0
 11 12  1  0
 19 18  1  0
  5 29  1  6
 14 16  1  0
 17 16  1  0
 11 37  1  1
 13 39  1  0
 13 40  1  0
 17 44  1  1
 19 47  1  0
 19 48  1  0
 18 45  1  0
 18 46  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
  4 27  1  0
  4 28  1  0
 12 38  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₂

Average Mass

304.4740 Da

Monoisotopic Mass

304.24023 Da

IUPAC Name

(2R,4S,6R,12R)-4,15,16,16-tetramethyl-9-methylidene-5-oxatricyclo[10.3.1.0^{4,6}]hexadec-1(15)-en-2-ol

Traditional Name

(2R,4S,6R,12R)-4,15,16,16-tetramethyl-9-methylidene-5-oxatricyclo[10.3.1.0^{4,6}]hexadec-1(15)-en-2-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C2=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]3([H])O[C@@]3(C([H])([H])[H])C1([H])[H])C2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H32O2/c1-13-6-9-15-10-8-14(2)18(19(15,3)4)16(21)12-20(5)17(22-20)11-7-13/h15-17,21H,1,6-12H2,2-5H3/t15-,16-,17-,20+/m1/s1

InChI Key

MIWIEPRKDYJOAK-VIPLHTEESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Cespitularia hypotentaculata	JEOL database	Shen, Y.-E., et al, Tetrahedron 63, 10914 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.38	ALOGPS
logP	3.93	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	91.22 m³·mol⁻¹	ChemAxon
Polarizability	35.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

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

24764028

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shen, Y.-E., et al. (2007). Shen, Y.-E., et al, Tetrahedron 63, 10914 (2007). Tetrahedron.

Showing NP-Card for cespihypotin K (NP0025138)

MOL for NP0025138 (cespihypotin K)

3D MOL for NP0025138 (cespihypotin K)

3D SDF for NP0025138 (cespihypotin K)

3D-SDF for NP0025138 (cespihypotin K)

PDB for NP0025138 (cespihypotin K)

3D PDB for NP0025138 (cespihypotin K)

SMILES for NP0025138 (cespihypotin K)

INCHI for NP0025138 (cespihypotin K)

Structure for NP0025138 (cespihypotin K)

3D Structure for NP0025138 (cespihypotin K)