NP-MRD: Showing NP-Card for Bisabolan-1,10,11-triol (NP0018530)

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Record Information

Version

2.0

Created at

2021-01-06 03:08:04 UTC

Updated at

2021-07-15 17:28:28 UTC

NP-MRD ID

NP0018530

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bisabolan-1,10,11-triol

Provided By

NPAtlas

Description

Bisabolan-1,10,11-triol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Bisabolan-1,10,11-triol is found in Trichoderma. Bisabolan-1,10,11-triol was first documented in 2018 (PMID: 30072624). Based on a literature review very few articles have been published on Bisabolan-1,10,11-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104353D          

 48 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242104353D          

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  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  6  0  0  0
  6 28  1  1  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  6  0  0  0
 11 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  6  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018530

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O3/c1-10-5-7-12(13(16)9-10)11(2)6-8-14(17)15(3,4)18/h10-14,16-18H,5-9H2,1-4H3/t10-,11+,12+,13-,14-/m0/s1

> <INCHI_KEY>
UYYKVTZPZVIVIA-ZSLBOAEBSA-N

> <FORMULA>
C15H30O3

> <MOLECULAR_WEIGHT>
258.402

> <EXACT_MASS>
258.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
30.956110895846866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6R)-6-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-2-methylheptane-2,3-diol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.183548611333333

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.32511124446241

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.849641778921374

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8137206367990072

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
73.59549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R)-6-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-2-methylheptane-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 48  0  0  0  0  0  0  0  0999 V2000
   -5.2848    1.1598    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    0.8065    0.3773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8844   -0.4399    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -1.1129    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -1.1532    0.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3388   -0.5854    0.6151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3677    0.8273    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -0.7565   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -0.1223    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -0.2928   -0.8927 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2297   -1.6621   -1.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    0.2411   -0.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4093    1.7358   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -0.0965   -1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -0.3598    0.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -0.5812   -1.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2142   -1.4996   -1.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    0.7216   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999    0.3868   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986    1.0488    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479    2.1446   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936    1.6635    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -1.1421    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -0.1541    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240   -2.1508    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.6374    2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -2.2474    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -1.2073    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    0.9638    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    1.1030    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.5384    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -0.2128   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -1.8318   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    0.9621    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -0.5936    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    0.2345   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449   -2.1577   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    2.0006    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    2.2426   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    2.0970    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -1.1971   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    0.4425   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364    0.1785   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084   -1.2215    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   -0.4844   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -1.0656   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326    0.8685   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    1.5988   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  1
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  1
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  6
  6 28  1  1
  7 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  6
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  6
 17 46  1  0
 18 47  1  0
 18 48  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      -5.285   1.160   0.012  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.836   0.807   0.377  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.884  -0.440   1.188  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.579  -1.113   1.418  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.670  -1.153   0.221  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.339  -0.585   0.615  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.368   0.827   1.092  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.738  -0.757  -0.432  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.002  -0.122   0.153  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.082  -0.293  -0.893  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.230  -1.662  -1.105  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.412   0.241  -0.438  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.409   1.736  -0.245  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.426  -0.097  -1.514  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.844  -0.360   0.742  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.272  -0.581  -1.011  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.214  -1.500  -1.524  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.966   0.722  -0.845  0.00  0.00           C+0
HETATM   19  H   UNK     0      -5.600   0.387  -0.719  0.00  0.00           H+0
HETATM   20  H   UNK     0      -5.899   1.049   0.915  0.00  0.00           H+0
HETATM   21  H   UNK     0      -5.348   2.145  -0.459  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.494   1.664   1.011  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.667  -1.142   0.785  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.290  -0.154   2.204  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.824  -2.151   1.796  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.079  -0.637   2.297  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.478  -2.247   0.008  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.013  -1.207   1.494  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.504   0.964   1.797  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.255   1.103   1.661  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.148   1.538   0.255  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.456  -0.213  -1.347  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.915  -1.832  -0.578  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.809   0.962   0.232  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.245  -0.594   1.107  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.772   0.235  -1.795  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.945  -2.158  -0.300  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.375   2.001   0.244  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.428   2.243  -1.234  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.600   2.097   0.402  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.359  -1.197  -1.693  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.200   0.443  -2.456  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.436   0.179  -1.159  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.408  -1.222   0.912  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.501  -0.484  -1.799  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.719  -1.066  -2.280  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.633   0.869  -1.729  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.261   1.599  -0.880  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    1    3   18   22                                             
CONECT    3    2    4   23   24                                             
CONECT    4    3    5   25   26                                             
CONECT    5    4    6   16   27                                             
CONECT    6    5    7    8   28                                             
CONECT    7    6   29   30   31                                             
CONECT    8    6    9   32   33                                             
CONECT    9    8   10   34   35                                             
CONECT   10    9   11   12   36                                             
CONECT   11   10   37                                                       
CONECT   12   10   13   14   15                                             
CONECT   13   12   38   39   40                                             
CONECT   14   12   41   42   43                                             
CONECT   15   12   44                                                       
CONECT   16    5   17   18   45                                             
CONECT   17   16   46                                                       
CONECT   18   16    2   47   48                                             
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

RDKit          3D

48 48  0  0  0  0  0  0  0  0999 V2000
   -5.2848    1.1598    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    0.8065    0.3773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8844   -0.4399    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -1.1129    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -1.1532    0.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3388   -0.5854    0.6151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3677    0.8273    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -0.7565   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -0.1223    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -0.2928   -0.8927 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2297   -1.6621   -1.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    0.2411   -0.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4093    1.7358   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -0.0965   -1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -0.3598    0.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -0.5812   -1.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2142   -1.4996   -1.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    0.7216   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999    0.3868   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986    1.0488    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479    2.1446   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936    1.6635    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -1.1421    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -0.1541    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240   -2.1508    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.6374    2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -2.2474    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -1.2073    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    0.9638    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    1.1030    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.5384    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -0.2128   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -1.8318   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    0.9621    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -0.5936    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    0.2345   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449   -2.1577   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    2.0006    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    2.2426   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    2.0970    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -1.1971   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    0.4425   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364    0.1785   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084   -1.2215    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   -0.4844   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -1.0656   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326    0.8685   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    1.5988   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  1
  5 16  1  0
 16 17  1  0
 16 18  1  0
 18  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  1
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  6
  6 28  1  1
  7 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  6
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  6
 17 46  1  0
 18 47  1  0
 18 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₅H₃₀O₃

Average Mass

258.4020 Da

Monoisotopic Mass

258.21949 Da

IUPAC Name

(3S,6R)-6-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-2-methylheptane-2,3-diol

Traditional Name

(3S,6R)-6-[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]-2-methylheptane-2,3-diol

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H](C)C[C@@H]1O

InChI Identifier

InChI=1S/C15H30O3/c1-10-5-7-12(13(16)9-10)11(2)6-8-14(17)15(3,4)18/h10-14,16-18H,5-9H2,1-4H3/t10-,11+,12+,13-,14-/m0/s1

InChI Key

UYYKVTZPZVIVIA-ZSLBOAEBSA-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
Trichoderma	NPAtlas	30072624

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

Bisabolane sesquiterpenoid
Sesquiterpenoid
Cyclohexanol
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	2.4	ALOGPS
logP	2.18	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.6 m³·mol⁻¹	ChemAxon
Polarizability	30.96 Å³	ChemAxon
Number of Rings	1	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

NPAtlas ID

NPA023416

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

71048395

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590697

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Song YP, Miao FP, Fang ST, Yin XL, Ji NY: Halogenated and Nonhalogenated Metabolites from the Marine-Alga-Endophytic Fungus Trichoderma asperellum cf44-2. Mar Drugs. 2018 Aug 2;16(8). pii: md16080266. doi: 10.3390/md16080266. [PubMed:30072624 ]

Showing NP-Card for Bisabolan-1,10,11-triol (NP0018530)

MOL for NP0018530 (Bisabolan-1,10,11-triol)

3D MOL for NP0018530 (Bisabolan-1,10,11-triol)

3D SDF for NP0018530 (Bisabolan-1,10,11-triol)

3D-SDF for NP0018530 (Bisabolan-1,10,11-triol)

PDB for NP0018530 (Bisabolan-1,10,11-triol)

3D PDB for NP0018530 (Bisabolan-1,10,11-triol)

SMILES for NP0018530 (Bisabolan-1,10,11-triol)

INCHI for NP0018530 (Bisabolan-1,10,11-triol)

Structure for NP0018530 (Bisabolan-1,10,11-triol)

3D Structure for NP0018530 (Bisabolan-1,10,11-triol)