Np mrd loader

Showing NP-Card for Peltatol B (NP0338146)

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Record Information
Version2.0
Created at2024-09-11 14:02:15 UTC
Updated at2024-09-11 14:02:15 UTC
NP-MRD IDNP0338146
Secondary Accession NumbersNone
Natural Product Identification
Common NamePeltatol B
DescriptionPeltatol B belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on Peltatol B.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338146 (Peltatol B)


  Mrv2104 05262316342D          

 46 47  0  0  0  0            999 V2000
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  2  0  0  0  0
 12  2  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 24 23  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30 17  2  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 18  2  0  0  0  0
 32  7  1  0  0  0  0
 32 19  1  0  0  0  0
 32 21  2  0  0  0  0
 33  8  1  0  0  0  0
 33 20  1  0  0  0  0
 33 22  2  0  0  0  0
 34 23  1  0  0  0  0
 34 28  2  0  0  0  0
 35 27  2  0  0  0  0
 35 29  1  0  0  0  0
 36 24  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 38 36  2  0  0  0  0
 39 29  2  0  0  0  0
 40 37  2  0  0  0  0
 40 39  1  0  0  0  0
 41  9  1  0  0  0  0
 41 11  1  0  0  0  0
 41 25  1  0  0  0  0
 41 34  1  0  0  0  0
 42 10  1  0  0  0  0
 42 12  1  0  0  0  0
 42 26  1  0  0  0  0
 42 35  1  0  0  0  0
 43 36  1  0  0  0  0
 44 37  1  0  0  0  0
 45 40  1  0  0  0  0
 46 38  1  0  0  0  0
 46 39  1  0  0  0  0
M  END
Download

3D MOL for NP0338146 (Peltatol B)

Download
3D SDF for NP0338146 (Peltatol B)

  Mrv2104 05262316342D          

 46 47  0  0  0  0            999 V2000
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  2  0  0  0  0
 12  2  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 24 23  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30 17  2  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 18  2  0  0  0  0
 32  7  1  0  0  0  0
 32 19  1  0  0  0  0
 32 21  2  0  0  0  0
 33  8  1  0  0  0  0
 33 20  1  0  0  0  0
 33 22  2  0  0  0  0
 34 23  1  0  0  0  0
 34 28  2  0  0  0  0
 35 27  2  0  0  0  0
 35 29  1  0  0  0  0
 36 24  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 38 36  2  0  0  0  0
 39 29  2  0  0  0  0
 40 37  2  0  0  0  0
 40 39  1  0  0  0  0
 41  9  1  0  0  0  0
 41 11  1  0  0  0  0
 41 25  1  0  0  0  0
 41 34  1  0  0  0  0
 42 10  1  0  0  0  0
 42 12  1  0  0  0  0
 42 26  1  0  0  0  0
 42 35  1  0  0  0  0
 43 36  1  0  0  0  0
 44 37  1  0  0  0  0
 45 40  1  0  0  0  0
 46 38  1  0  0  0  0
 46 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C/CCC(C)(C=C)C1=CC(OC2=CC(=CC(O)=C2O)C(C)(CC\C=C(\C)CCC=C(C)C)C=C)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C42H58O4/c1-11-41(9,25-15-21-32(7)19-13-17-30(3)4)34-23-24-36(43)38(28-34)46-39-29-35(27-37(44)40(39)45)42(10,12-2)26-16-22-33(8)20-14-18-31(5)6/h11-12,17-18,21-24,27-29,43-45H,1-2,13-16,19-20,25-26H2,3-10H3/b32-21-,33-22-

> <INCHI_KEY>
SRYUFQNDYPIUQF-PVZQIEDDNA-N

> <FORMULA>
C42H58O4

> <MOLECULAR_WEIGHT>
626.922

> <EXACT_MASS>
626.433510348

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.06579241901905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-hydroxy-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

> <JCHEM_LOGP>
12.572968032666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.216976868139183

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.525214131882754

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7776748284821275

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
200.0739

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-hydroxy-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338146 (Peltatol B)
Download
PDB for NP0338146 (Peltatol B)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       6.311   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.313   5.596   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.461   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.233   8.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.541   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.773   5.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671  14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.671  10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   30                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   33                                                            
CONECT    9   41                                                            
CONECT   10   42                                                            
CONECT   11    1   41                                                       
CONECT   12    2   42                                                       
CONECT   13   17   19                                                       
CONECT   14   18   20                                                       
CONECT   15   21   25                                                       
CONECT   16   22   26                                                       
CONECT   17   13   30                                                       
CONECT   18   14   31                                                       
CONECT   19   13   32                                                       
CONECT   20   14   33                                                       
CONECT   21   15   32                                                       
CONECT   22   16   33                                                       
CONECT   23   24   34                                                       
CONECT   24   23   36                                                       
CONECT   25   15   41                                                       
CONECT   26   16   42                                                       
CONECT   27   35   37                                                       
CONECT   28   34   38                                                       
CONECT   29   35   39                                                       
CONECT   30    3    4   17                                                  
CONECT   31    5    6   18                                                  
CONECT   32    7   19   21                                                  
CONECT   33    8   20   22                                                  
CONECT   34   23   28   41                                                  
CONECT   35   27   29   42                                                  
CONECT   36   24   38   43                                                  
CONECT   37   27   40   44                                                  
CONECT   38   28   36   46                                                  
CONECT   39   29   40   46                                                  
CONECT   40   37   39   45                                                  
CONECT   41    9   11   25   34                                             
CONECT   42   10   12   26   35                                             
CONECT   43   36                                                            
CONECT   44   37                                                            
CONECT   45   40                                                            
CONECT   46   38   39                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

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3D PDB for NP0338146 (Peltatol B)
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SMILES for NP0338146 (Peltatol B)
CC(C)=CCC\C(C)=C/CCC(C)(C=C)C1=CC(OC2=CC(=CC(O)=C2O)C(C)(CC\C=C(\C)CCC=C(C)C)C=C)=C(O)C=C1
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INCHI for NP0338146 (Peltatol B)
InChI=1/C42H58O4/c1-11-41(9,25-15-21-32(7)19-13-17-30(3)4)34-23-24-36(43)38(28-34)46-39-29-35(27-37(44)40(39)45)42(10,12-2)26-16-22-33(8)20-14-18-31(5)6/h11-12,17-18,21-24,27-29,43-45H,1-2,13-16,19-20,25-26H2,3-10H3/b32-21-,33-22-
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H58O4
Average Mass626.9220 Da
Monoisotopic Mass626.43351 Da
IUPAC Name3-{2-hydroxy-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
Traditional Name3-{2-hydroxy-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C/CCC(C)(C=C)C1=CC(OC2=CC(=CC(O)=C2O)C(C)(CC\C=C(\C)CCC=C(C)C)C=C)=C(O)C=C1
InChI Identifier
InChI=1/C42H58O4/c1-11-41(9,25-15-21-32(7)19-13-17-30(3)4)34-23-24-36(43)38(28-34)46-39-29-35(27-37(44)40(39)45)42(10,12-2)26-16-22-33(8)20-14-18-31(5)6/h11-12,17-18,21-24,27-29,43-45H,1-2,13-16,19-20,25-26H2,3-10H3/b32-21-,33-22-
InChI KeySRYUFQNDYPIUQF-PVZQIEDDNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Sesquiterpenoid
    • 

  • Farsesane sesquiterpenoid
    • 

  • Diphenylether
    • 

  • Diaryl ether
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP12.57ChemAxon
pKa (Strongest Acidic)8.53ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity200.07 m³·mol⁻¹ChemAxon
Polarizability75.07 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References