Np mrd loader

Showing NP-Card for Peltatol A (NP0336696)

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Record Information
Version2.0
Created at2024-09-11 07:27:13 UTC
Updated at2024-09-11 07:27:13 UTC
NP-MRD IDNP0336696
Secondary Accession NumbersNone
Natural Product Identification
Common NamePeltatol A
DescriptionPeltatol A 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 A.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336696 (Peltatol A)


  Mrv2104 05262309592D          

 46 47  0  0  0  0            999 V2000
   -0.1914    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    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
   -2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    0.7145   -0.4125    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
    0.0000    0.8250    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
    1.4289    0.8250    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
    0.7145    1.2375    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
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 23 15  1  0  0  0  0
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 29  3  1  0  0  0  0
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 30 18  2  0  0  0  0
 31  7  1  0  0  0  0
 31 19  1  0  0  0  0
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 32  8  1  0  0  0  0
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 33 25  2  0  0  0  0
 33 27  1  0  0  0  0
 34 26  2  0  0  0  0
 34 28  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 36 35  1  0  0  0  0
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 38 28  2  0  0  0  0
 39 35  2  0  0  0  0
 39 37  1  0  0  0  0
 40 36  2  0  0  0  0
 40 38  1  0  0  0  0
 41  9  1  0  0  0  0
 41 11  1  0  0  0  0
 41 23  1  0  0  0  0
 41 33  1  0  0  0  0
 42 10  1  0  0  0  0
 42 12  1  0  0  0  0
 42 24  1  0  0  0  0
 42 34  1  0  0  0  0
 43 37  1  0  0  0  0
 44 38  1  0  0  0  0
 45 39  1  0  0  0  0
 46 40  1  0  0  0  0
M  END
Download

3D MOL for NP0336696 (Peltatol A)

Download
3D SDF for NP0336696 (Peltatol A)

  Mrv2104 05262309592D          

 46 47  0  0  0  0            999 V2000
   -0.1914    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    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
   -2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    0.7145   -0.4125    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
    0.0000    0.8250    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
    1.4289    0.8250    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
    0.7145    1.2375    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 29  3  1  0  0  0  0
 29  4  1  0  0  0  0
 29 17  2  0  0  0  0
 30  5  1  0  0  0  0
 30  6  1  0  0  0  0
 30 18  2  0  0  0  0
 31  7  1  0  0  0  0
 31 19  1  0  0  0  0
 31 21  2  0  0  0  0
 32  8  1  0  0  0  0
 32 20  1  0  0  0  0
 32 22  2  0  0  0  0
 33 25  2  0  0  0  0
 33 27  1  0  0  0  0
 34 26  2  0  0  0  0
 34 28  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 36 35  1  0  0  0  0
 37 27  2  0  0  0  0
 38 28  2  0  0  0  0
 39 35  2  0  0  0  0
 39 37  1  0  0  0  0
 40 36  2  0  0  0  0
 40 38  1  0  0  0  0
 41  9  1  0  0  0  0
 41 11  1  0  0  0  0
 41 23  1  0  0  0  0
 41 33  1  0  0  0  0
 42 10  1  0  0  0  0
 42 12  1  0  0  0  0
 42 24  1  0  0  0  0
 42 34  1  0  0  0  0
 43 37  1  0  0  0  0
 44 38  1  0  0  0  0
 45 39  1  0  0  0  0
 46 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336696

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C42H58O4/c1-11-41(9,23-15-21-31(7)19-13-17-29(3)4)33-25-35(39(45)37(43)27-33)36-26-34(28-38(44)40(36)46)42(10,12-2)24-16-22-32(8)20-14-18-30(5)6/h11-12,17-18,21-22,25-28,43-46H,1-2,13-16,19-20,23-24H2,3-10H3/b31-21-,32-22+

> <INCHI_KEY>
FBBLBOYXADGJGC-MXEGIGMXNA-N

> <FORMULA>
C42H58O4

> <MOLECULAR_WEIGHT>
626.922

> <EXACT_MASS>
626.433510348

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
76.4114221829357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]-5'-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]-[1,1'-biphenyl]-2,2',3,3'-tetrol

> <JCHEM_LOGP>
12.41634089

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.43787856479677

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.981915879667647

> <JCHEM_PKA_STRONGEST_BASIC>
-6.317065925328075

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
200.95020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]-5'-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]-[1,1'-biphenyl]-2,2',3,3'-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336696 (Peltatol A)
Download
PDB for NP0336696 (Peltatol A)
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      -0.357   4.826   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.976  -0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.207   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.127   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.206  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   29                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
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   23                                                       
CONECT   16   22   24                                                       
CONECT   17   13   29                                                       
CONECT   18   14   30                                                       
CONECT   19   13   31                                                       
CONECT   20   14   32                                                       
CONECT   21   15   31                                                       
CONECT   22   16   32                                                       
CONECT   23   15   41                                                       
CONECT   24   16   42                                                       
CONECT   25   33   35                                                       
CONECT   26   34   36                                                       
CONECT   27   33   37                                                       
CONECT   28   34   38                                                       
CONECT   29    3    4   17                                                  
CONECT   30    5    6   18                                                  
CONECT   31    7   19   21                                                  
CONECT   32    8   20   22                                                  
CONECT   33   25   27   41                                                  
CONECT   34   26   28   42                                                  
CONECT   35   25   36   39                                                  
CONECT   36   26   35   40                                                  
CONECT   37   27   39   43                                                  
CONECT   38   28   40   44                                                  
CONECT   39   35   37   45                                                  
CONECT   40   36   38   46                                                  
CONECT   41    9   11   23   33                                             
CONECT   42   10   12   24   34                                             
CONECT   43   37                                                            
CONECT   44   38                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

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3D PDB for NP0336696 (Peltatol A)
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SMILES for NP0336696 (Peltatol A)
CC(C)=CCC\C(C)=C/CCC(C)(C=C)C1=CC(=C(O)C(O)=C1)C1=C(O)C(O)=CC(=C1)C(C)(CC\C=C(/C)CCC=C(C)C)C=C
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INCHI for NP0336696 (Peltatol A)
InChI=1/C42H58O4/c1-11-41(9,23-15-21-31(7)19-13-17-29(3)4)33-25-35(39(45)37(43)27-33)36-26-34(28-38(44)40(36)46)42(10,12-2)24-16-22-32(8)20-14-18-30(5)6/h11-12,17-18,21-22,25-28,43-46H,1-2,13-16,19-20,23-24H2,3-10H3/b31-21-,32-22+
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H58O4
Average Mass626.9220 Da
Monoisotopic Mass626.43351 Da
IUPAC Name5-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]-5'-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]-[1,1'-biphenyl]-2,2',3,3'-tetrol
Traditional Name5-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]-5'-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]-[1,1'-biphenyl]-2,2',3,3'-tetrol
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C/CCC(C)(C=C)C1=CC(=C(O)C(O)=C1)C1=C(O)C(O)=CC(=C1)C(C)(CC\C=C(/C)CCC=C(C)C)C=C
InChI Identifier
InChI=1/C42H58O4/c1-11-41(9,23-15-21-31(7)19-13-17-29(3)4)33-25-35(39(45)37(43)27-33)36-26-34(28-38(44)40(36)46)42(10,12-2)24-16-22-32(8)20-14-18-30(5)6/h11-12,17-18,21-22,25-28,43-46H,1-2,13-16,19-20,23-24H2,3-10H3/b31-21-,32-22+
InChI KeyFBBLBOYXADGJGC-MXEGIGMXNA-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
  • Farsesane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Biphenol
    • 

  • Biphenyl
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • 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
logP12.42ChemAxon
pKa (Strongest Acidic)7.98ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity200.95 m³·mol⁻¹ChemAxon
Polarizability76.41 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 ReferencesNot Available