Np mrd loader

Showing NP-Card for Capsanthone (NP0048647)

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Record Information
Version2.0
Created at2022-03-17 20:59:54 UTC
Updated at2022-03-17 20:59:54 UTC
NP-MRD IDNP0048647
Secondary Accession NumbersNone
Natural Product Identification
Common NameCapsanthone
DescriptionCapsanthone belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Capsanthone is found in Aesculus sp. Capsanthone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048647 (Capsanthone)


  Mrv0541 02241215212D          

 43 44  0  0  0  0            999 V2000
    1.4425    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    3.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690   -2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6182    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -1.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -2.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2775    1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 33  1  0  0  0  0
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 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
Download

3D MOL for NP0048647 (Capsanthone)

Download
3D SDF for NP0048647 (Capsanthone)

  Mrv0541 02241215212D          

 43 44  0  0  0  0            999 V2000
    1.4425    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    3.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690   -2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240   -1.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -2.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -3.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  2  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 42  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20-

> <INCHI_KEY>
RSVFJNWBMXVMGE-QGLVDCRNSA-N

> <FORMULA>
C40H54O3

> <MOLECULAR_WEIGHT>
582.855

> <EXACT_MASS>
582.407295594

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
71.43110616710544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one

> <ALOGPS_LOGP>
8.20

> <JCHEM_LOGP>
8.712871962333333

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.492102312150475

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0897196605926212

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
193.93570000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048647 (Capsanthone)
Download
PDB for NP0048647 (Capsanthone)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.693   4.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.462   5.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.001   5.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.617   4.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.155   4.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.846   7.079   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.693   2.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.309   1.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.849   1.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.003  -0.307   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.463  -0.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.541  -1.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.001  -1.230   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.231  -2.615   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.693  -2.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.231  -1.077   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.694  -5.541   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.310  -4.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.849  -4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.465  -2.615   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.003  -2.462   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.541  -1.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.002  -1.693   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.233  -0.461   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.310   0.615   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.154   1.693   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.230   0.461   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.154   0.615   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.154  -0.769   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.539  -0.307   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.693  -2.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.615   2.923   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.154   2.923   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.154   1.385   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.769  -3.693   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.231  -3.385   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.693  -4.617   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.231  -4.463   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.155  -5.694   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.539  -7.079   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.385   2.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.539   1.230   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.925   2.001   0.000  0.00  0.00           C+0
CONECT    1    2   33                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4                                                            
CONECT    6    2                                                            
CONECT    7    4    8   33                                                  
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10   11                                                            
CONECT   11    9   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15                                                            
CONECT   17   18   39                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24                                                            
CONECT   26   27   42                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   24   29   31   42                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    1    7   32   34                                             
CONECT   34   33                                                            
CONECT   35   15   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   17   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   26   30   41   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

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3D PDB for NP0048647 (Capsanthone)
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SMILES for NP0048647 (Capsanthone)
C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C
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INCHI for NP0048647 (Capsanthone)
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20-
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View in JSmol
SynonymsNot Available
Chemical FormulaC40H54O3
Average Mass582.8550 Da
Monoisotopic Mass582.40730 Da
IUPAC Name3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one
Traditional Name3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one
CAS Registry Number28368-01-6
SMILES
C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C
InChI Identifier
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20-
InChI KeyRSVFJNWBMXVMGE-QGLVDCRNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aesculus sp.Plant
Capsicum annuumFooDB
Capsicum annuum var. annuumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTetraterpenoids  
Direct ParentXanthophylls  
Alternative Parents
Substituents
  • Xanthophyll
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
logP8.2ALOGPS
logP8.71ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)18.49ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity193.94 m³·mol⁻¹ChemAxon
Polarizability71.43 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 IDFDB015891  
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